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/ARHGDIB-db39fd77/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ARHGDIB-db39fd77/inputs/seq.fa: 2 curr_seq: _CUGAAUAAAUAGAUCAGAAUU_ curr_seq: _UUCUGAUCUAUUUAUUCAGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUGAAUAAAUAGAUCAGAAUU chainId: B, chainSeq: UUCUGAUCUAUUUAUUCAGUG 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/ARHGDIB-db39fd77/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ARHGDIB-db39fd77/inputs/seq.fa: 2 curr_seq: _CUGAAUAAAUAGAUCAGAAUU_ curr_seq: _UUCUGAUCUAUUUAUUCAGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUGAAUAAAUAGAUCAGAAUU chainId: B, chainSeq: UUCUGAUCUAUUUAUUCAGUG 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/ARHGDIB-db39fd77/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ARHGDIB-db39fd77/inputs/seq.fa: 2 curr_seq: _CUGAAUAAAUAGAUCAGAAUU_ curr_seq: _UUCUGAUCUAUUUAUUCAGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUGAAUAAAUAGAUCAGAAUU chainId: B, chainSeq: UUCUGAUCUAUUUAUUCAGUG 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/ARHGDIB-db39fd77/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ARHGDIB-db39fd77/inputs/seq.fa: 2 curr_seq: _CUGAAUAAAUAGAUCAGAAUU_ curr_seq: _UUCUGAUCUAUUUAUUCAGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUGAAUAAAUAGAUCAGAAUU chainId: B, chainSeq: UUCUGAUCUAUUUAUUCAGUG 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/ARHGDIB-db39fd77/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ARHGDIB-db39fd77/inputs/seq.fa: 2 curr_seq: _CUGAAUAAAUAGAUCAGAAUU_ curr_seq: _UUCUGAUCUAUUUAUUCAGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUGAAUAAAUAGAUCAGAAUU chainId: B, chainSeq: UUCUGAUCUAUUUAUUCAGUG 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/ARHGDIB-db39fd77/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ARHGDIB-db39fd77/inputs/seq.fa: 2 curr_seq: _CUGAAUAAAUAGAUCAGAAUU_ curr_seq: _UUCUGAUCUAUUUAUUCAGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUGAAUAAAUAGAUCAGAAUU chainId: B, chainSeq: UUCUGAUCUAUUUAUUCAGUG 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/ARHGDIB-db39fd77/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ARHGDIB-db39fd77/inputs/seq.fa: 2 curr_seq: _CUGAAUAAAUAGAUCAGAAUU_ curr_seq: _UUCUGAUCUAUUUAUUCAGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUGAAUAAAUAGAUCAGAAUU chainId: B, chainSeq: UUCUGAUCUAUUUAUUCAGUG 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/ARHGDIB-db39fd77/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ARHGDIB-db39fd77/inputs/seq.fa: 2 curr_seq: _CUGAAUAAAUAGAUCAGAAUU_ curr_seq: _UUCUGAUCUAUUUAUUCAGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUGAAUAAAUAGAUCAGAAUU chainId: B, chainSeq: UUCUGAUCUAUUUAUUCAGUG 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/ARHGDIB-db39fd77/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ARHGDIB-db39fd77/inputs/seq.fa: 2 curr_seq: _CUGAAUAAAUAGAUCAGAAUU_ curr_seq: _UUCUGAUCUAUUUAUUCAGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUGAAUAAAUAGAUCAGAAUU chainId: B, chainSeq: UUCUGAUCUAUUUAUUCAGUG 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/ARHGDIB-db39fd77/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ARHGDIB-db39fd77/inputs/seq.fa: 2 curr_seq: _CUGAAUAAAUAGAUCAGAAUU_ curr_seq: _UUCUGAUCUAUUUAUUCAGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUGAAUAAAUAGAUCAGAAUU chainId: B, chainSeq: UUCUGAUCUAUUUAUUCAGUG 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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: 640.097645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 640.097645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.197132 (E_RNA) where: Base-Base interactions energy: -1.307 where: short stacking energy: -1.307 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: 743.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 62.380 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 640.097645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 640.097645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.197132 (E_RNA) where: Base-Base interactions energy: -1.307 where: short stacking energy: -1.307 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: 743.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 62.380 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 640.097645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 640.097645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.197132 (E_RNA) where: Base-Base interactions energy: -1.307 where: short stacking energy: -1.307 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: 743.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 62.380 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 640.097645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 640.097645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.197132 (E_RNA) where: Base-Base interactions energy: -1.307 where: short stacking energy: -1.307 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: 743.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 62.380 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 640.097645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 640.097645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.197132 (E_RNA) where: Base-Base interactions energy: -1.307 where: short stacking energy: -1.307 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: 743.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 62.380 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 640.097645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 640.097645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.197132 (E_RNA) where: Base-Base interactions energy: -1.307 where: short stacking energy: -1.307 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: 743.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 62.380 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 640.097645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 640.097645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.197132 (E_RNA) where: Base-Base interactions energy: -1.307 where: short stacking energy: -1.307 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: 743.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 62.380 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 640.097645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 640.097645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.197132 (E_RNA) where: Base-Base interactions energy: -1.307 where: short stacking energy: -1.307 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: 743.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 62.380 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 640.097645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 640.097645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.197132 (E_RNA) where: Base-Base interactions energy: -1.307 where: short stacking energy: -1.307 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: 743.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 62.380 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 640.097645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 640.097645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.197132 (E_RNA) where: Base-Base interactions energy: -1.307 where: short stacking energy: -1.307 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: 743.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 62.380 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -344.771304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.771304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.386869 (E_RNA) where: Base-Base interactions energy: -240.285 where: short stacking energy: -62.864 Base-Backbone interact. energy: -0.652 local terms energy: -109.609103 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -21.827 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.159 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -308.981795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.981795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.435201 (E_RNA) where: Base-Base interactions energy: -209.924 where: short stacking energy: -68.612 Base-Backbone interact. energy: -0.020 local terms energy: -106.853675 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -20.254 Dist. restrs. and SS energy: 7.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -310.135463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.135463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.089924 (E_RNA) where: Base-Base interactions energy: -219.653 where: short stacking energy: -79.198 Base-Backbone interact. energy: -0.400 local terms energy: -99.166795 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -17.710 Dist. restrs. and SS energy: 7.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -300.836186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.836186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.182647 (E_RNA) where: Base-Base interactions energy: -203.560 where: short stacking energy: -69.743 Base-Backbone interact. energy: -0.824 local terms energy: -106.904418 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -20.504 Dist. restrs. and SS energy: 6.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.106 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -297.621416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.621416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.401556 (E_RNA) where: Base-Base interactions energy: -196.202 where: short stacking energy: -79.554 Base-Backbone interact. energy: -1.408 local terms energy: -112.792377 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -18.501 Dist. restrs. and SS energy: 12.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -333.407821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.407821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.779143 (E_RNA) where: Base-Base interactions energy: -230.646 where: short stacking energy: -78.020 Base-Backbone interact. energy: -0.174 local terms energy: -108.412185 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -21.741 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -261.315979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.315979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.748344 (E_RNA) where: Base-Base interactions energy: -175.488 where: short stacking energy: -57.924 Base-Backbone interact. energy: -0.543 local terms energy: -105.926088 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -23.074 Dist. restrs. and SS energy: 19.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -290.514800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.514800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.788469 (E_RNA) where: Base-Base interactions energy: -205.900 where: short stacking energy: -73.456 Base-Backbone interact. energy: -0.175 local terms energy: -96.260281 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -4.987 tors. eta vs tors. theta energy: -21.422 Dist. restrs. and SS energy: 11.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -329.800768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.800768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.145618 (E_RNA) where: Base-Base interactions energy: -232.625 where: short stacking energy: -75.773 Base-Backbone interact. energy: -0.329 local terms energy: -106.191382 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 9.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -245.313615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.313615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.089201 (E_RNA) where: Base-Base interactions energy: -163.620 where: short stacking energy: -58.012 Base-Backbone interact. energy: -0.205 local terms energy: -102.264255 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -18.182 Dist. restrs. and SS energy: 20.776 (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: 3 Temperature: 0.900000 Total energy: -378.422482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.422482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.039856 (E_RNA) where: Base-Base interactions energy: -267.493 where: short stacking energy: -87.503 Base-Backbone interact. energy: -0.268 local terms energy: -115.278141 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -20.711 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -350.212659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.212659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.175254 (E_RNA) where: Base-Base interactions energy: -253.923 where: short stacking energy: -95.064 Base-Backbone interact. energy: -1.023 local terms energy: -106.228758 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -13.507 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: 10.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -326.629972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.629972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.877287 (E_RNA) where: Base-Base interactions energy: -225.846 where: short stacking energy: -65.601 Base-Backbone interact. energy: -0.122 local terms energy: -108.909521 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -18.635 Dist. restrs. and SS energy: 8.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -412.216497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.216497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.871103 (E_RNA) where: Base-Base interactions energy: -292.428 where: short stacking energy: -95.100 Base-Backbone interact. energy: -0.426 local terms energy: -121.017246 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -30.044 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: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -325.445089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.445089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.384503 (E_RNA) where: Base-Base interactions energy: -231.871 where: short stacking energy: -68.205 Base-Backbone interact. energy: -0.208 local terms energy: -99.082059 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -383.322826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.322826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.640154 (E_RNA) where: Base-Base interactions energy: -275.014 where: short stacking energy: -98.922 Base-Backbone interact. energy: 0.034 local terms energy: -114.717400 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -323.874237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.874237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.201898 (E_RNA) where: Base-Base interactions energy: -232.371 where: short stacking energy: -76.947 Base-Backbone interact. energy: -0.936 local terms energy: -96.895424 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -21.008 Dist. restrs. and SS energy: 6.328 (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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -362.489282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.489282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.494209 (E_RNA) where: Base-Base interactions energy: -260.490 where: short stacking energy: -89.582 Base-Backbone interact. energy: -0.125 local terms energy: -107.400079 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -351.202408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.202408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.340852 (E_RNA) where: Base-Base interactions energy: -247.783 where: short stacking energy: -85.007 Base-Backbone interact. energy: -0.153 local terms energy: -111.405465 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -24.692 Dist. restrs. and SS energy: 8.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -323.556851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.556851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.938480 (E_RNA) where: Base-Base interactions energy: -226.663 where: short stacking energy: -76.029 Base-Backbone interact. energy: -1.188 local terms energy: -100.882230 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -20.353 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -386.248677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.248677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.096019 (E_RNA) where: Base-Base interactions energy: -278.165 where: short stacking energy: -78.148 Base-Backbone interact. energy: -0.290 local terms energy: -109.941763 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -17.526 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -359.789700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.789700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.255021 (E_RNA) where: Base-Base interactions energy: -261.677 where: short stacking energy: -79.938 Base-Backbone interact. energy: 0.427 local terms energy: -110.069013 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -18.694 Dist. restrs. and SS energy: 7.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.064 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -431.504566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.504566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.226298 (E_RNA) where: Base-Base interactions energy: -309.373 where: short stacking energy: -104.266 Base-Backbone interact. energy: -0.501 local terms energy: -125.453598 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -28.401 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -310.689081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.689081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.514217 (E_RNA) where: Base-Base interactions energy: -214.711 where: short stacking energy: -65.449 Base-Backbone interact. energy: -0.255 local terms energy: -104.154160 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -11.734 Dist. restrs. and SS energy: 7.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -427.014634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.014634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.948094 (E_RNA) where: Base-Base interactions energy: -305.833 where: short stacking energy: -109.181 Base-Backbone interact. energy: 0.011 local terms energy: -124.126493 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -23.586 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -285.694420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.694420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.180490 (E_RNA) where: Base-Base interactions energy: -214.732 where: short stacking energy: -63.121 Base-Backbone interact. energy: -0.447 local terms energy: -77.347295 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -3.087 tors. eta vs tors. theta energy: -12.158 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -393.117349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.117349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.498876 (E_RNA) where: Base-Base interactions energy: -284.753 where: short stacking energy: -97.846 Base-Backbone interact. energy: -0.104 local terms energy: -112.642421 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 4.382 (S_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: -334.167928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.167928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.561504 (E_RNA) where: Base-Base interactions energy: -239.181 where: short stacking energy: -89.888 Base-Backbone interact. energy: -0.292 local terms energy: -99.236621 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -20.875 Dist. restrs. and SS energy: 4.394 (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: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -367.772412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.772412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.103033 (E_RNA) where: Base-Base interactions energy: -259.931 where: short stacking energy: -91.186 Base-Backbone interact. energy: -0.168 local terms energy: -117.824449 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -29.535 Dist. restrs. and SS energy: 8.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -370.257400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.257400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.591664 (E_RNA) where: Base-Base interactions energy: -255.801 where: short stacking energy: -91.016 Base-Backbone interact. energy: -0.137 local terms energy: -119.458485 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -32.351 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -382.540611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.540611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.022961 (E_RNA) where: Base-Base interactions energy: -272.726 where: short stacking energy: -86.695 Base-Backbone interact. energy: -0.668 local terms energy: -117.956925 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -26.260 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.327 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -438.285778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.285778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.364915 (E_RNA) where: Base-Base interactions energy: -306.749 where: short stacking energy: -108.777 Base-Backbone interact. energy: -0.481 local terms energy: -135.134834 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: 4.079 (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: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -384.240592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.240592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.637298 (E_RNA) where: Base-Base interactions energy: -275.145 where: short stacking energy: -90.540 Base-Backbone interact. energy: -1.896 local terms energy: -110.596458 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -19.144 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -418.407475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.407475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.121082 (E_RNA) where: Base-Base interactions energy: -300.554 where: short stacking energy: -113.343 Base-Backbone interact. energy: -0.700 local terms energy: -120.867233 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -30.142 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -316.375124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.375124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.165750 (E_RNA) where: Base-Base interactions energy: -214.602 where: short stacking energy: -79.673 Base-Backbone interact. energy: -0.419 local terms energy: -118.145352 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -22.926 Dist. restrs. and SS energy: 16.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -414.316445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.316445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.226208 (E_RNA) where: Base-Base interactions energy: -290.465 where: short stacking energy: -109.477 Base-Backbone interact. energy: -0.066 local terms energy: -127.694962 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -323.896016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.896016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.378599 (E_RNA) where: Base-Base interactions energy: -234.000 where: short stacking energy: -83.104 Base-Backbone interact. energy: 1.491 local terms energy: -103.121171 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 11.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -372.718549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.718549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.586660 (E_RNA) where: Base-Base interactions energy: -267.913 where: short stacking energy: -101.093 Base-Backbone interact. energy: -0.540 local terms energy: -112.734919 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -27.411 Dist. restrs. and SS energy: 7.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -329.921448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.921448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.919884 (E_RNA) where: Base-Base interactions energy: -241.299 where: short stacking energy: -90.154 Base-Backbone interact. energy: -0.848 local terms energy: -101.773067 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -19.731 Dist. restrs. and SS energy: 13.998 (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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -381.052449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.052449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.432432 (E_RNA) where: Base-Base interactions energy: -283.120 where: short stacking energy: -104.528 Base-Backbone interact. energy: -0.708 local terms energy: -105.604269 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -28.978 Dist. restrs. and SS energy: 8.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -450.530408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.530408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.710363 (E_RNA) where: Base-Base interactions energy: -320.868 where: short stacking energy: -112.163 Base-Backbone interact. energy: -0.747 local terms energy: -132.095581 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -30.286 Dist. restrs. and SS energy: 3.180 (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: 6 Temperature: 0.950000 Total energy: -374.831374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.831374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.122089 (E_RNA) where: Base-Base interactions energy: -265.853 where: short stacking energy: -84.853 Base-Backbone interact. energy: -0.944 local terms energy: -114.325586 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -23.665 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: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -426.404823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.404823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.464797 (E_RNA) where: Base-Base interactions energy: -311.715 where: short stacking energy: -115.556 Base-Backbone interact. energy: -0.410 local terms energy: -116.339716 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -395.771836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.771836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.604600 (E_RNA) where: Base-Base interactions energy: -288.499 where: short stacking energy: -94.651 Base-Backbone interact. energy: -0.586 local terms energy: -114.886814 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -27.605 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.367 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -436.886783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.886783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.163521 (E_RNA) where: Base-Base interactions energy: -307.156 where: short stacking energy: -121.378 Base-Backbone interact. energy: 1.299 local terms energy: -135.306333 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 4.277 (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: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -309.983151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.983151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.196205 (E_RNA) where: Base-Base interactions energy: -228.592 where: short stacking energy: -72.953 Base-Backbone interact. energy: -0.647 local terms energy: -102.755644 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -18.996 Dist. restrs. and SS energy: 15.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.798 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -405.042190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.042190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.625443 (E_RNA) where: Base-Base interactions energy: -296.360 where: short stacking energy: -111.333 Base-Backbone interact. energy: -0.086 local terms energy: -114.654754 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -31.061 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.476 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -315.122559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.122559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.117550 (E_RNA) where: Base-Base interactions energy: -239.700 where: short stacking energy: -78.821 Base-Backbone interact. energy: 0.327 local terms energy: -84.744385 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -12.202 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -20.626 Dist. restrs. and SS energy: 8.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -382.210685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.210685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.282745 (E_RNA) where: Base-Base interactions energy: -275.322 where: short stacking energy: -109.204 Base-Backbone interact. energy: 2.308 local terms energy: -116.268160 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 7.072 (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: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -272.428694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.428694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.700143 (E_RNA) where: Base-Base interactions energy: -186.076 where: short stacking energy: -73.901 Base-Backbone interact. energy: -1.232 local terms energy: -107.392001 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -17.158 Dist. restrs. and SS energy: 22.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -449.134540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.134540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.491229 (E_RNA) where: Base-Base interactions energy: -319.915 where: short stacking energy: -115.766 Base-Backbone interact. energy: -0.230 local terms energy: -136.346710 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -29.914 Dist. restrs. and SS energy: 7.357 (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: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -452.399665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.399665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.570403 (E_RNA) where: Base-Base interactions energy: -333.229 where: short stacking energy: -115.283 Base-Backbone interact. energy: -0.004 local terms energy: -122.337500 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -29.168 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: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -364.991736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.991736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.731039 (E_RNA) where: Base-Base interactions energy: -254.173 where: short stacking energy: -90.070 Base-Backbone interact. energy: -1.141 local terms energy: -116.417610 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 6.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -443.933693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.933693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.778400 (E_RNA) where: Base-Base interactions energy: -321.697 where: short stacking energy: -126.463 Base-Backbone interact. energy: -0.017 local terms energy: -127.064801 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -389.545015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.545015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.782919 (E_RNA) where: Base-Base interactions energy: -286.304 where: short stacking energy: -105.900 Base-Backbone interact. energy: -0.809 local terms energy: -107.670226 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -29.453 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -409.444477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.444477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.774642 (E_RNA) where: Base-Base interactions energy: -289.240 where: short stacking energy: -103.313 Base-Backbone interact. energy: 0.095 local terms energy: -124.006592 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -301.617836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.617836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.430211 (E_RNA) where: Base-Base interactions energy: -221.880 where: short stacking energy: -90.239 Base-Backbone interact. energy: -0.872 local terms energy: -91.678356 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -6.558 tors. eta vs tors. theta energy: -16.294 Dist. restrs. and SS energy: 12.812 (S_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: 7 Temperature: 1.250000 Total energy: -380.888486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.888486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.365324 (E_RNA) where: Base-Base interactions energy: -270.655 where: short stacking energy: -97.130 Base-Backbone interact. energy: -0.271 local terms energy: -113.440149 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -31.244 Dist. restrs. and SS energy: 3.477 (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: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -374.300368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.300368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.079345 (E_RNA) where: Base-Base interactions energy: -256.486 where: short stacking energy: -95.418 Base-Backbone interact. energy: -0.037 local terms energy: -123.556370 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -29.498 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -283.399880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.399880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.158710 (E_RNA) where: Base-Base interactions energy: -202.501 where: short stacking energy: -73.763 Base-Backbone interact. energy: 1.360 local terms energy: -97.017682 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -0.515 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: 14.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -453.038301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.038301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.892389 (E_RNA) where: Base-Base interactions energy: -317.654 where: short stacking energy: -107.478 Base-Backbone interact. energy: 0.797 local terms energy: -139.035273 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -30.544 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -452.521190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.521190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.222498 (E_RNA) where: Base-Base interactions energy: -318.737 where: short stacking energy: -103.740 Base-Backbone interact. energy: -0.179 local terms energy: -137.305958 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -35.658 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: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -451.159108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.159108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.256927 (E_RNA) where: Base-Base interactions energy: -322.966 where: short stacking energy: -116.733 Base-Backbone interact. energy: 0.362 local terms energy: -129.652488 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -379.929275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.929275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.252911 (E_RNA) where: Base-Base interactions energy: -272.955 where: short stacking energy: -95.403 Base-Backbone interact. energy: 0.748 local terms energy: -112.045553 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -413.853576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.853576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.927634 (E_RNA) where: Base-Base interactions energy: -291.155 where: short stacking energy: -113.886 Base-Backbone interact. energy: 1.313 local terms energy: -128.084786 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -33.251 Dist. restrs. and SS energy: 4.074 (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: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -383.780239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.780239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.616199 (E_RNA) where: Base-Base interactions energy: -271.212 where: short stacking energy: -98.374 Base-Backbone interact. energy: -0.477 local terms energy: -117.006174 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -27.749 Dist. restrs. and SS energy: 4.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -476.005595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.005595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.252682 (E_RNA) where: Base-Base interactions energy: -346.929 where: short stacking energy: -128.346 Base-Backbone interact. energy: -0.260 local terms energy: -129.063927 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -310.930037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.930037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.373875 (E_RNA) where: Base-Base interactions energy: -210.982 where: short stacking energy: -79.822 Base-Backbone interact. energy: -0.898 local terms energy: -106.494553 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -22.959 Dist. restrs. and SS energy: 7.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -460.312189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.312189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.849798 (E_RNA) where: Base-Base interactions energy: -336.084 where: short stacking energy: -131.106 Base-Backbone interact. energy: -0.563 local terms energy: -124.722801 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -324.150818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.150818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.984700 (E_RNA) where: Base-Base interactions energy: -232.368 where: short stacking energy: -85.869 Base-Backbone interact. energy: -0.118 local terms energy: -99.498240 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -25.030 Dist. restrs. and SS energy: 7.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -447.141221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.141221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.193463 (E_RNA) where: Base-Base interactions energy: -314.074 where: short stacking energy: -117.698 Base-Backbone interact. energy: -0.005 local terms energy: -136.114344 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -30.025 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -466.357089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.357089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.652142 (E_RNA) where: Base-Base interactions energy: -325.663 where: short stacking energy: -132.743 Base-Backbone interact. energy: -0.580 local terms energy: -147.409444 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 7.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -433.471428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.471428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.199708 (E_RNA) where: Base-Base interactions energy: -317.745 where: short stacking energy: -114.900 Base-Backbone interact. energy: 0.399 local terms energy: -118.854037 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -34.195 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: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -423.506279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.506279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.280339 (E_RNA) where: Base-Base interactions energy: -297.522 where: short stacking energy: -107.961 Base-Backbone interact. energy: -1.162 local terms energy: -130.596159 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -29.588 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: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -374.600330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.600330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.342568 (E_RNA) where: Base-Base interactions energy: -279.037 where: short stacking energy: -100.261 Base-Backbone interact. energy: -0.747 local terms energy: -100.558434 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -23.408 Dist. restrs. and SS energy: 5.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -499.119799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.119799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.362510 (E_RNA) where: Base-Base interactions energy: -352.165 where: short stacking energy: -136.321 Base-Backbone interact. energy: -0.180 local terms energy: -148.323143 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -390.867559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.867559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.985003 (E_RNA) where: Base-Base interactions energy: -279.784 where: short stacking energy: -105.212 Base-Backbone interact. energy: -0.365 local terms energy: -117.329506 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.494 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -488.078576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.078576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.711236 (E_RNA) where: Base-Base interactions energy: -353.936 where: short stacking energy: -137.032 Base-Backbone interact. energy: -0.591 local terms energy: -134.183524 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -46.318 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: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -316.714153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.714153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.591458 (E_RNA) where: Base-Base interactions energy: -226.315 where: short stacking energy: -70.902 Base-Backbone interact. energy: -0.863 local terms energy: -97.414300 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -22.148 Dist. restrs. and SS energy: 7.877 (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: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -348.969161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.969161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.015171 (E_RNA) where: Base-Base interactions energy: -253.300 where: short stacking energy: -98.019 Base-Backbone interact. energy: -0.043 local terms energy: -102.672064 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -9.779 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: 7.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -466.724545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.724545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.765624 (E_RNA) where: Base-Base interactions energy: -317.062 where: short stacking energy: -126.120 Base-Backbone interact. energy: -0.576 local terms energy: -153.127958 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -439.370395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.370395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.231301 (E_RNA) where: Base-Base interactions energy: -309.866 where: short stacking energy: -115.660 Base-Backbone interact. energy: 2.595 local terms energy: -137.960736 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -428.505436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.505436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.196541 (E_RNA) where: Base-Base interactions energy: -301.033 where: short stacking energy: -103.692 Base-Backbone interact. energy: -0.775 local terms energy: -133.274566 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -34.180 Dist. restrs. and SS energy: 5.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -416.767024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.767024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.794127 (E_RNA) where: Base-Base interactions energy: -292.691 where: short stacking energy: -102.233 Base-Backbone interact. energy: -0.436 local terms energy: -134.667166 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -28.271 Dist. restrs. and SS energy: 11.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -509.948652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.948652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.521530 (E_RNA) where: Base-Base interactions energy: -369.649 where: short stacking energy: -149.928 Base-Backbone interact. energy: -0.266 local terms energy: -140.867466 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -398.579946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.579946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.238835 (E_RNA) where: Base-Base interactions energy: -287.654 where: short stacking energy: -95.310 Base-Backbone interact. energy: -0.613 local terms energy: -117.972485 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -21.546 Dist. restrs. and SS energy: 7.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -497.045583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.045583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.929532 (E_RNA) where: Base-Base interactions energy: -352.367 where: short stacking energy: -133.954 Base-Backbone interact. energy: -0.002 local terms energy: -145.560679 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -46.885 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: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -422.875876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.875876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.662535 (E_RNA) where: Base-Base interactions energy: -304.699 where: short stacking energy: -104.654 Base-Backbone interact. energy: -0.044 local terms energy: -119.919933 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -388.339463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.339463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.145795 (E_RNA) where: Base-Base interactions energy: -279.399 where: short stacking energy: -105.025 Base-Backbone interact. energy: -0.102 local terms energy: -121.643940 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -32.447 Dist. restrs. and SS energy: 12.806 (S_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: 10 Temperature: 1.350000 Total energy: -317.199372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.199372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.286053 (E_RNA) where: Base-Base interactions energy: -233.294 where: short stacking energy: -84.961 Base-Backbone interact. energy: -0.584 local terms energy: -94.656446 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -23.477 Dist. restrs. and SS energy: 11.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -462.468756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.468756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.065749 (E_RNA) where: Base-Base interactions energy: -328.119 where: short stacking energy: -125.772 Base-Backbone interact. energy: -0.170 local terms energy: -139.776960 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 5.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -432.810487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.810487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.834520 (E_RNA) where: Base-Base interactions energy: -310.666 where: short stacking energy: -109.843 Base-Backbone interact. energy: -0.249 local terms energy: -125.919713 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -27.462 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -432.445969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.445969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.341265 (E_RNA) where: Base-Base interactions energy: -318.621 where: short stacking energy: -115.133 Base-Backbone interact. energy: 1.498 local terms energy: -127.218430 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 11.895 (S_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: 11 Temperature: 1.050000 Total energy: -516.201934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.201934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.453881 (E_RNA) where: Base-Base interactions energy: -364.153 where: short stacking energy: -139.050 Base-Backbone interact. energy: -0.003 local terms energy: -152.325537 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -418.356756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.356756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.415920 (E_RNA) where: Base-Base interactions energy: -292.467 where: short stacking energy: -109.067 Base-Backbone interact. energy: 1.530 local terms energy: -135.478739 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -30.318 Dist. restrs. and SS energy: 8.059 (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: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -498.247611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.247611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.672583 (E_RNA) where: Base-Base interactions energy: -348.452 where: short stacking energy: -133.486 Base-Backbone interact. energy: -0.059 local terms energy: -150.161747 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -42.052 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: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -411.850341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.850341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.682175 (E_RNA) where: Base-Base interactions energy: -289.157 where: short stacking energy: -110.865 Base-Backbone interact. energy: 0.836 local terms energy: -128.361449 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -415.255393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.255393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.497926 (E_RNA) where: Base-Base interactions energy: -298.594 where: short stacking energy: -102.686 Base-Backbone interact. energy: 2.702 local terms energy: -121.605676 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -35.110 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -379.461544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.461544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.480646 (E_RNA) where: Base-Base interactions energy: -281.341 where: short stacking energy: -95.996 Base-Backbone interact. energy: -0.302 local terms energy: -100.837650 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -26.214 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -320.821455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.821455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.301202 (E_RNA) where: Base-Base interactions energy: -226.416 where: short stacking energy: -90.937 Base-Backbone interact. energy: -0.228 local terms energy: -117.953836 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -26.638 Dist. restrs. and SS energy: 18.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.297 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -459.339119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.339119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.306124 (E_RNA) where: Base-Base interactions energy: -321.535 where: short stacking energy: -127.442 Base-Backbone interact. energy: -1.418 local terms energy: -141.353292 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -39.661 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: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -475.475255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.475255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.941409 (E_RNA) where: Base-Base interactions energy: -333.463 where: short stacking energy: -111.671 Base-Backbone interact. energy: -0.165 local terms energy: -142.314145 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -31.960 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -518.722844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.722844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.021566 (E_RNA) where: Base-Base interactions energy: -361.489 where: short stacking energy: -140.783 Base-Backbone interact. energy: -0.028 local terms energy: -157.504651 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -43.613 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: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -428.276465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.276465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.310885 (E_RNA) where: Base-Base interactions energy: -298.589 where: short stacking energy: -99.010 Base-Backbone interact. energy: -0.228 local terms energy: -135.493958 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -27.369 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -500.170502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.170502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.419835 (E_RNA) where: Base-Base interactions energy: -358.493 where: short stacking energy: -138.595 Base-Backbone interact. energy: -0.035 local terms energy: -141.891811 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -44.328 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: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -396.103028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.103028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.133620 (E_RNA) where: Base-Base interactions energy: -289.426 where: short stacking energy: -113.517 Base-Backbone interact. energy: -0.254 local terms energy: -120.453004 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -31.574 Dist. restrs. and SS energy: 14.031 (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: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -417.932332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.932332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.879481 (E_RNA) where: Base-Base interactions energy: -310.335 where: short stacking energy: -113.811 Base-Backbone interact. energy: -0.397 local terms energy: -109.147574 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -30.639 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -424.233204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.233204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.464919 (E_RNA) where: Base-Base interactions energy: -299.667 where: short stacking energy: -111.239 Base-Backbone interact. energy: -0.290 local terms energy: -130.508585 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 6.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -373.420263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.420263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.405396 (E_RNA) where: Base-Base interactions energy: -255.024 where: short stacking energy: -91.409 Base-Backbone interact. energy: 0.831 local terms energy: -126.211864 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -27.770 Dist. restrs. and SS energy: 6.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -347.670061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.670061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.663934 (E_RNA) where: Base-Base interactions energy: -244.207 where: short stacking energy: -90.229 Base-Backbone interact. energy: -1.439 local terms energy: -107.018478 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 4.994 (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: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -473.703764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.703764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.681322 (E_RNA) where: Base-Base interactions energy: -322.133 where: short stacking energy: -129.339 Base-Backbone interact. energy: -0.239 local terms energy: -158.309369 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 6.978 (S_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: 13 Temperature: 0.950000 Total energy: -522.652412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.652412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.923788 (E_RNA) where: Base-Base interactions energy: -372.570 where: short stacking energy: -144.552 Base-Backbone interact. energy: -0.007 local terms energy: -150.346856 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -46.645 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: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -461.872292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.872292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.292839 (E_RNA) where: Base-Base interactions energy: -333.562 where: short stacking energy: -115.206 Base-Backbone interact. energy: -0.189 local terms energy: -128.542028 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -31.414 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: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -516.576427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.576427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.078299 (E_RNA) where: Base-Base interactions energy: -361.087 where: short stacking energy: -144.797 Base-Backbone interact. energy: -0.035 local terms energy: -155.956928 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -407.021273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.021273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.416559 (E_RNA) where: Base-Base interactions energy: -294.227 where: short stacking energy: -104.427 Base-Backbone interact. energy: 0.068 local terms energy: -119.257407 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -30.560 Dist. restrs. and SS energy: 6.395 (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: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -425.052114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.052114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.287906 (E_RNA) where: Base-Base interactions energy: -302.880 where: short stacking energy: -115.031 Base-Backbone interact. energy: -0.533 local terms energy: -128.874126 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 7.236 (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: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -395.329661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.329661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.672511 (E_RNA) where: Base-Base interactions energy: -286.477 where: short stacking energy: -102.253 Base-Backbone interact. energy: -0.552 local terms energy: -117.643554 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 9.343 (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: 13 Temperature: 1.250000 Total energy: -412.298887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.298887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.226918 (E_RNA) where: Base-Base interactions energy: -284.532 where: short stacking energy: -100.440 Base-Backbone interact. energy: -0.460 local terms energy: -132.234340 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -372.628825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.628825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.499235 (E_RNA) where: Base-Base interactions energy: -269.024 where: short stacking energy: -97.927 Base-Backbone interact. energy: -0.836 local terms energy: -107.639839 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -23.978 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -386.440605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.440605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.847959 (E_RNA) where: Base-Base interactions energy: -284.519 where: short stacking energy: -96.126 Base-Backbone interact. energy: -0.251 local terms energy: -106.630739 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -29.927 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -525.124177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.124177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.392930 (E_RNA) where: Base-Base interactions energy: -371.928 where: short stacking energy: -144.262 Base-Backbone interact. energy: -0.011 local terms energy: -154.314927 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -460.114800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.114800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.905722 (E_RNA) where: Base-Base interactions energy: -330.434 where: short stacking energy: -132.759 Base-Backbone interact. energy: -0.461 local terms energy: -137.011502 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 7.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -528.015048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.015048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.202646 (E_RNA) where: Base-Base interactions energy: -372.289 where: short stacking energy: -142.637 Base-Backbone interact. energy: -0.004 local terms energy: -155.909643 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -444.349585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.349585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.050163 (E_RNA) where: Base-Base interactions energy: -321.365 where: short stacking energy: -116.697 Base-Backbone interact. energy: -0.471 local terms energy: -124.214041 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -28.146 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -433.110644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.110644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.145433 (E_RNA) where: Base-Base interactions energy: -310.098 where: short stacking energy: -114.672 Base-Backbone interact. energy: -1.458 local terms energy: -126.588691 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -31.908 Dist. restrs. and SS energy: 5.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -402.588731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.588731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.723301 (E_RNA) where: Base-Base interactions energy: -292.764 where: short stacking energy: -107.568 Base-Backbone interact. energy: 0.066 local terms energy: -117.025538 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -28.086 Dist. restrs. and SS energy: 7.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -382.961814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.961814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.690194 (E_RNA) where: Base-Base interactions energy: -271.276 where: short stacking energy: -104.672 Base-Backbone interact. energy: -0.513 local terms energy: -122.094316 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -30.234 Dist. restrs. and SS energy: 9.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -401.939950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.939950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.613383 (E_RNA) where: Base-Base interactions energy: -287.489 where: short stacking energy: -108.656 Base-Backbone interact. energy: -1.270 local terms energy: -120.008289 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -33.328 Dist. restrs. and SS energy: 5.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -378.167497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.167497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.590427 (E_RNA) where: Base-Base interactions energy: -285.684 where: short stacking energy: -96.378 Base-Backbone interact. energy: 0.365 local terms energy: -95.271478 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -27.688 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -354.403072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.403072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.847829 (E_RNA) where: Base-Base interactions energy: -242.195 where: short stacking energy: -89.301 Base-Backbone interact. energy: -0.074 local terms energy: -121.579466 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: 9.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -527.439050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.439050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.442607 (E_RNA) where: Base-Base interactions energy: -370.774 where: short stacking energy: -141.073 Base-Backbone interact. energy: -0.009 local terms energy: -156.659321 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -530.501714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.501714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.793794 (E_RNA) where: Base-Base interactions energy: -377.965 where: short stacking energy: -151.906 Base-Backbone interact. energy: -0.002 local terms energy: -152.826246 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -44.447 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: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -450.676609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.676609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.828095 (E_RNA) where: Base-Base interactions energy: -318.186 where: short stacking energy: -123.455 Base-Backbone interact. energy: -0.348 local terms energy: -140.294144 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 8.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -454.457863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.457863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.943233 (E_RNA) where: Base-Base interactions energy: -311.667 where: short stacking energy: -120.338 Base-Backbone interact. energy: -1.061 local terms energy: -145.214553 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 3.485 (S_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: 15 Temperature: 1.100000 Total energy: -421.559323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.559323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.703066 (E_RNA) where: Base-Base interactions energy: -297.623 where: short stacking energy: -105.788 Base-Backbone interact. energy: 0.052 local terms energy: -134.131485 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -30.509 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: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -393.248215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.248215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.014968 (E_RNA) where: Base-Base interactions energy: -285.826 where: short stacking energy: -98.123 Base-Backbone interact. energy: -0.029 local terms energy: -113.806544 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -29.659 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -372.536522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.536522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.322915 (E_RNA) where: Base-Base interactions energy: -257.687 where: short stacking energy: -91.305 Base-Backbone interact. energy: -0.353 local terms energy: -120.282657 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -27.499 Dist. restrs. and SS energy: 5.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -402.420383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.420383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.220477 (E_RNA) where: Base-Base interactions energy: -271.716 where: short stacking energy: -107.622 Base-Backbone interact. energy: -0.415 local terms energy: -140.089633 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 9.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -386.420734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.420734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.348850 (E_RNA) where: Base-Base interactions energy: -283.642 where: short stacking energy: -101.687 Base-Backbone interact. energy: 1.539 local terms energy: -110.293975 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -341.252716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.252716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.364344 (E_RNA) where: Base-Base interactions energy: -237.803 where: short stacking energy: -89.301 Base-Backbone interact. energy: -0.876 local terms energy: -109.684761 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -23.533 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -551.410657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.410657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.557678 (E_RNA) where: Base-Base interactions energy: -383.894 where: short stacking energy: -152.425 Base-Backbone interact. energy: -0.474 local terms energy: -167.189793 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -51.648 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: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -524.452220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.452220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.477758 (E_RNA) where: Base-Base interactions energy: -387.312 where: short stacking energy: -155.545 Base-Backbone interact. energy: -0.004 local terms energy: -137.161822 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -49.427 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: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -463.099564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.099564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.466893 (E_RNA) where: Base-Base interactions energy: -316.966 where: short stacking energy: -115.414 Base-Backbone interact. energy: -0.651 local terms energy: -148.141784 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -436.060970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.060970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.859463 (E_RNA) where: Base-Base interactions energy: -306.004 where: short stacking energy: -118.787 Base-Backbone interact. energy: -0.952 local terms energy: -135.903784 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -410.463170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.463170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.805338 (E_RNA) where: Base-Base interactions energy: -300.413 where: short stacking energy: -114.161 Base-Backbone interact. energy: -0.409 local terms energy: -112.983220 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -23.186 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -425.299995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.299995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.923946 (E_RNA) where: Base-Base interactions energy: -301.370 where: short stacking energy: -111.483 Base-Backbone interact. energy: -0.560 local terms energy: -126.993862 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -405.660705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.660705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.328789 (E_RNA) where: Base-Base interactions energy: -287.655 where: short stacking energy: -105.144 Base-Backbone interact. energy: -0.414 local terms energy: -129.249122 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 9.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -364.263096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.263096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.007908 (E_RNA) where: Base-Base interactions energy: -267.863 where: short stacking energy: -90.127 Base-Backbone interact. energy: 1.175 local terms energy: -107.320304 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 9.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -406.499210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.499210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.966921 (E_RNA) where: Base-Base interactions energy: -295.025 where: short stacking energy: -101.896 Base-Backbone interact. energy: 0.427 local terms energy: -112.369262 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -29.189 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: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -378.986255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.986255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.158205 (E_RNA) where: Base-Base interactions energy: -277.845 where: short stacking energy: -103.573 Base-Backbone interact. energy: -0.067 local terms energy: -109.245569 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 8.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -539.292358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.292358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.306278 (E_RNA) where: Base-Base interactions energy: -374.832 where: short stacking energy: -141.731 Base-Backbone interact. energy: -0.584 local terms energy: -163.890571 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -45.575 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: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -526.380628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.380628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.749363 (E_RNA) where: Base-Base interactions energy: -369.617 where: short stacking energy: -142.452 Base-Backbone interact. energy: -0.127 local terms energy: -157.005947 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -46.829 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: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -457.014529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.014529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.805176 (E_RNA) where: Base-Base interactions energy: -329.546 where: short stacking energy: -121.137 Base-Backbone interact. energy: -0.140 local terms energy: -135.364381 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 7.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -449.528548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.528548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.250176 (E_RNA) where: Base-Base interactions energy: -317.592 where: short stacking energy: -121.986 Base-Backbone interact. energy: 0.138 local terms energy: -134.795981 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -424.357169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.357169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.421568 (E_RNA) where: Base-Base interactions energy: -295.766 where: short stacking energy: -100.568 Base-Backbone interact. energy: -0.525 local terms energy: -132.130861 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -26.240 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -426.575583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.575583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.944260 (E_RNA) where: Base-Base interactions energy: -309.152 where: short stacking energy: -115.925 Base-Backbone interact. energy: -0.681 local terms energy: -124.841840 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 7.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -413.846349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.846349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.511989 (E_RNA) where: Base-Base interactions energy: -286.684 where: short stacking energy: -112.505 Base-Backbone interact. energy: -1.197 local terms energy: -133.630272 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -32.547 Dist. restrs. and SS energy: 7.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -415.077216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.077216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.319285 (E_RNA) where: Base-Base interactions energy: -295.566 where: short stacking energy: -103.497 Base-Backbone interact. energy: 0.398 local terms energy: -123.037899 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -34.095 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -369.047387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.047387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.788766 (E_RNA) where: Base-Base interactions energy: -275.049 where: short stacking energy: -94.771 Base-Backbone interact. energy: 1.343 local terms energy: -105.082880 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 9.741 (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: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -410.724415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.724415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.909676 (E_RNA) where: Base-Base interactions energy: -294.059 where: short stacking energy: -108.068 Base-Backbone interact. energy: -0.052 local terms energy: -119.798522 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -538.423664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.423664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.646077 (E_RNA) where: Base-Base interactions energy: -386.266 where: short stacking energy: -153.175 Base-Backbone interact. energy: -0.006 local terms energy: -153.920969 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -542.558957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.558957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.685940 (E_RNA) where: Base-Base interactions energy: -384.877 where: short stacking energy: -152.787 Base-Backbone interact. energy: -0.003 local terms energy: -158.690186 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -496.656071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.656071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.301304 (E_RNA) where: Base-Base interactions energy: -346.890 where: short stacking energy: -130.158 Base-Backbone interact. energy: -0.261 local terms energy: -150.568289 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -440.392914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.392914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.669453 (E_RNA) where: Base-Base interactions energy: -313.565 where: short stacking energy: -118.947 Base-Backbone interact. energy: -0.103 local terms energy: -133.001480 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 6.277 (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: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -443.905486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.905486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.022227 (E_RNA) where: Base-Base interactions energy: -322.568 where: short stacking energy: -118.608 Base-Backbone interact. energy: -1.253 local terms energy: -125.201203 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 5.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -396.854689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.854689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.097878 (E_RNA) where: Base-Base interactions energy: -268.191 where: short stacking energy: -102.771 Base-Backbone interact. energy: 0.103 local terms energy: -136.009660 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -30.377 Dist. restrs. and SS energy: 7.243 (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: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -456.148285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.148285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.185949 (E_RNA) where: Base-Base interactions energy: -325.351 where: short stacking energy: -115.940 Base-Backbone interact. energy: -0.017 local terms energy: -131.998705 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -403.521456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.521456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.395540 (E_RNA) where: Base-Base interactions energy: -288.068 where: short stacking energy: -109.988 Base-Backbone interact. energy: -0.902 local terms energy: -119.425373 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 4.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -413.620137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.620137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.433861 (E_RNA) where: Base-Base interactions energy: -294.886 where: short stacking energy: -103.523 Base-Backbone interact. energy: -0.017 local terms energy: -121.530862 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -30.728 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -351.804073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.804073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.078679 (E_RNA) where: Base-Base interactions energy: -243.340 where: short stacking energy: -82.872 Base-Backbone interact. energy: 4.514 local terms energy: -122.252676 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -26.272 Dist. restrs. and SS energy: 9.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -528.720595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.720595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.039611 (E_RNA) where: Base-Base interactions energy: -375.499 where: short stacking energy: -147.311 Base-Backbone interact. energy: -0.191 local terms energy: -153.349354 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -45.198 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: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -526.775442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.775442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.089622 (E_RNA) where: Base-Base interactions energy: -366.821 where: short stacking energy: -147.162 Base-Backbone interact. energy: -0.000 local terms energy: -160.268855 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -46.966 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: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -489.320430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.320430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.460703 (E_RNA) where: Base-Base interactions energy: -351.244 where: short stacking energy: -131.958 Base-Backbone interact. energy: -0.109 local terms energy: -139.108354 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -445.525272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.525272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.991676 (E_RNA) where: Base-Base interactions energy: -327.052 where: short stacking energy: -116.609 Base-Backbone interact. energy: -1.200 local terms energy: -121.817806 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -31.823 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -440.717767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.717767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.980127 (E_RNA) where: Base-Base interactions energy: -311.072 where: short stacking energy: -120.623 Base-Backbone interact. energy: 0.263 local terms energy: -133.457422 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -451.382179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.382179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.257153 (E_RNA) where: Base-Base interactions energy: -328.451 where: short stacking energy: -122.861 Base-Backbone interact. energy: -0.291 local terms energy: -123.514373 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -391.084883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.084883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.205295 (E_RNA) where: Base-Base interactions energy: -282.093 where: short stacking energy: -108.886 Base-Backbone interact. energy: -0.092 local terms energy: -115.020597 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 6.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -432.442151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.442151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.017817 (E_RNA) where: Base-Base interactions energy: -298.962 where: short stacking energy: -112.886 Base-Backbone interact. energy: -1.218 local terms energy: -133.837498 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -378.492251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.492251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.066800 (E_RNA) where: Base-Base interactions energy: -280.931 where: short stacking energy: -108.446 Base-Backbone interact. energy: -0.368 local terms energy: -108.768119 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -28.025 Dist. restrs. and SS energy: 11.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -377.567856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.567856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.120108 (E_RNA) where: Base-Base interactions energy: -281.938 where: short stacking energy: -102.688 Base-Backbone interact. energy: 2.492 local terms energy: -107.674578 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 9.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -532.738480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.738480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.834850 (E_RNA) where: Base-Base interactions energy: -375.734 where: short stacking energy: -144.787 Base-Backbone interact. energy: -0.012 local terms energy: -157.088468 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -48.158 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: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -525.139522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.139522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.474453 (E_RNA) where: Base-Base interactions energy: -369.476 where: short stacking energy: -142.948 Base-Backbone interact. energy: -0.023 local terms energy: -156.776593 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -45.377 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -476.132716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.132716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.904934 (E_RNA) where: Base-Base interactions energy: -343.448 where: short stacking energy: -135.108 Base-Backbone interact. energy: -0.114 local terms energy: -135.275737 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -463.214897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.214897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.649844 (E_RNA) where: Base-Base interactions energy: -323.438 where: short stacking energy: -117.093 Base-Backbone interact. energy: -0.219 local terms energy: -141.992918 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -444.532143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.532143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.560850 (E_RNA) where: Base-Base interactions energy: -308.889 where: short stacking energy: -107.615 Base-Backbone interact. energy: 0.377 local terms energy: -137.505358 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -430.135770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.135770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.823007 (E_RNA) where: Base-Base interactions energy: -311.510 where: short stacking energy: -116.734 Base-Backbone interact. energy: -0.103 local terms energy: -127.210276 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 8.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -443.359671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.359671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.548769 (E_RNA) where: Base-Base interactions energy: -317.791 where: short stacking energy: -120.835 Base-Backbone interact. energy: -0.031 local terms energy: -126.727235 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -32.637 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: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -386.014345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.014345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.347307 (E_RNA) where: Base-Base interactions energy: -281.915 where: short stacking energy: -87.170 Base-Backbone interact. energy: 0.181 local terms energy: -110.613914 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -26.452 Dist. restrs. and SS energy: 6.333 (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: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -375.846483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.846483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.542430 (E_RNA) where: Base-Base interactions energy: -262.944 where: short stacking energy: -109.584 Base-Backbone interact. energy: -0.828 local terms energy: -120.770599 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -31.371 Dist. restrs. and SS energy: 8.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -363.267578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.267578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.898366 (E_RNA) where: Base-Base interactions energy: -260.495 where: short stacking energy: -96.884 Base-Backbone interact. energy: -1.493 local terms energy: -107.910521 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -25.571 Dist. restrs. and SS energy: 6.631 (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: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -536.686937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.686937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.929359 (E_RNA) where: Base-Base interactions energy: -377.613 where: short stacking energy: -150.446 Base-Backbone interact. energy: -0.005 local terms energy: -159.311444 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -530.675115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.675115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.090386 (E_RNA) where: Base-Base interactions energy: -371.497 where: short stacking energy: -143.864 Base-Backbone interact. energy: -0.330 local terms energy: -159.424727 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -475.287656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.287656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.674638 (E_RNA) where: Base-Base interactions energy: -343.627 where: short stacking energy: -125.801 Base-Backbone interact. energy: 0.683 local terms energy: -133.730594 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -35.258 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: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -471.028268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.028268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.322676 (E_RNA) where: Base-Base interactions energy: -331.393 where: short stacking energy: -121.782 Base-Backbone interact. energy: -0.160 local terms energy: -141.002315 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -463.233904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.233904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.714481 (E_RNA) where: Base-Base interactions energy: -332.956 where: short stacking energy: -122.929 Base-Backbone interact. energy: -0.056 local terms energy: -133.426614 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -470.490381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.490381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.083446 (E_RNA) where: Base-Base interactions energy: -330.191 where: short stacking energy: -124.136 Base-Backbone interact. energy: -0.212 local terms energy: -140.680736 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -34.884 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: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -424.125105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.125105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.454382 (E_RNA) where: Base-Base interactions energy: -304.523 where: short stacking energy: -120.931 Base-Backbone interact. energy: -0.149 local terms energy: -128.978402 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 8.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -361.666605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.666605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.544511 (E_RNA) where: Base-Base interactions energy: -259.782 where: short stacking energy: -93.420 Base-Backbone interact. energy: 1.319 local terms energy: -115.081433 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -21.790 Dist. restrs. and SS energy: 11.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -370.558167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.558167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.615436 (E_RNA) where: Base-Base interactions energy: -262.245 where: short stacking energy: -89.830 Base-Backbone interact. energy: 1.603 local terms energy: -114.973166 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -24.809 Dist. restrs. and SS energy: 5.057 (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: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -385.605130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.605130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.691059 (E_RNA) where: Base-Base interactions energy: -290.452 where: short stacking energy: -109.434 Base-Backbone interact. energy: -0.060 local terms energy: -101.179903 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -12.698 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 6.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -538.852548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.852548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.276019 (E_RNA) where: Base-Base interactions energy: -384.443 where: short stacking energy: -156.590 Base-Backbone interact. energy: 0.253 local terms energy: -155.780098 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -530.507125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.507125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.870854 (E_RNA) where: Base-Base interactions energy: -375.206 where: short stacking energy: -143.094 Base-Backbone interact. energy: -0.045 local terms energy: -155.620467 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -46.437 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: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -479.935181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.935181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.610334 (E_RNA) where: Base-Base interactions energy: -339.144 where: short stacking energy: -130.120 Base-Backbone interact. energy: 0.267 local terms energy: -142.733522 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -473.780559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.780559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.281845 (E_RNA) where: Base-Base interactions energy: -339.364 where: short stacking energy: -127.344 Base-Backbone interact. energy: -0.048 local terms energy: -136.442266 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -473.380445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.380445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.119492 (E_RNA) where: Base-Base interactions energy: -335.864 where: short stacking energy: -122.374 Base-Backbone interact. energy: -0.139 local terms energy: -139.116666 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -459.393773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.393773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.622250 (E_RNA) where: Base-Base interactions energy: -329.187 where: short stacking energy: -122.835 Base-Backbone interact. energy: 0.004 local terms energy: -132.439418 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -408.425156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.425156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.314777 (E_RNA) where: Base-Base interactions energy: -289.479 where: short stacking energy: -111.180 Base-Backbone interact. energy: -0.378 local terms energy: -128.457087 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 9.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -356.853865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.853865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.936036 (E_RNA) where: Base-Base interactions energy: -255.176 where: short stacking energy: -88.020 Base-Backbone interact. energy: -0.328 local terms energy: -108.432872 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -20.436 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -394.747566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.747566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.967302 (E_RNA) where: Base-Base interactions energy: -286.218 where: short stacking energy: -103.108 Base-Backbone interact. energy: 1.217 local terms energy: -116.966027 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -28.763 Dist. restrs. and SS energy: 7.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -360.670317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.670317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.875665 (E_RNA) where: Base-Base interactions energy: -264.169 where: short stacking energy: -95.520 Base-Backbone interact. energy: 0.659 local terms energy: -103.365426 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -23.529 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: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -537.409416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.409416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.648611 (E_RNA) where: Base-Base interactions energy: -378.520 where: short stacking energy: -153.351 Base-Backbone interact. energy: 0.012 local terms energy: -159.139837 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -538.153652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.153652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.552293 (E_RNA) where: Base-Base interactions energy: -374.932 where: short stacking energy: -146.445 Base-Backbone interact. energy: -0.045 local terms energy: -163.575361 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -488.444194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.444194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.817628 (E_RNA) where: Base-Base interactions energy: -333.894 where: short stacking energy: -123.884 Base-Backbone interact. energy: -1.001 local terms energy: -155.923547 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 2.373 (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: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -469.863151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.863151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.215630 (E_RNA) where: Base-Base interactions energy: -339.944 where: short stacking energy: -124.825 Base-Backbone interact. energy: 1.876 local terms energy: -134.147775 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -453.907092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.907092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.933993 (E_RNA) where: Base-Base interactions energy: -327.022 where: short stacking energy: -115.931 Base-Backbone interact. energy: -0.925 local terms energy: -126.987116 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -30.169 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -428.136539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.136539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.185498 (E_RNA) where: Base-Base interactions energy: -296.797 where: short stacking energy: -115.743 Base-Backbone interact. energy: -0.948 local terms energy: -136.439991 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -441.356243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.356243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.509871 (E_RNA) where: Base-Base interactions energy: -310.495 where: short stacking energy: -119.561 Base-Backbone interact. energy: -0.473 local terms energy: -131.541506 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -415.453275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.453275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.510124 (E_RNA) where: Base-Base interactions energy: -299.239 where: short stacking energy: -106.443 Base-Backbone interact. energy: 1.758 local terms energy: -121.029353 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -29.606 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -357.127020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.127020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.873839 (E_RNA) where: Base-Base interactions energy: -255.211 where: short stacking energy: -86.547 Base-Backbone interact. energy: -0.471 local terms energy: -105.192416 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -19.304 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -373.896246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.896246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.654382 (E_RNA) where: Base-Base interactions energy: -284.408 where: short stacking energy: -104.940 Base-Backbone interact. energy: 0.159 local terms energy: -94.405596 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -22.009 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -534.915208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.915208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.204731 (E_RNA) where: Base-Base interactions energy: -383.208 where: short stacking energy: -149.069 Base-Backbone interact. energy: -0.214 local terms energy: -151.782166 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -533.400038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.400038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.726609 (E_RNA) where: Base-Base interactions energy: -380.372 where: short stacking energy: -149.064 Base-Backbone interact. energy: -0.012 local terms energy: -154.703601 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -474.037228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.037228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.295263 (E_RNA) where: Base-Base interactions energy: -330.520 where: short stacking energy: -132.675 Base-Backbone interact. energy: -0.440 local terms energy: -145.396515 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -467.543102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.543102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.000214 (E_RNA) where: Base-Base interactions energy: -332.028 where: short stacking energy: -112.441 Base-Backbone interact. energy: -0.073 local terms energy: -137.210746 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -469.628829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.628829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.100708 (E_RNA) where: Base-Base interactions energy: -333.105 where: short stacking energy: -120.200 Base-Backbone interact. energy: -0.682 local terms energy: -137.313837 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -433.981740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.981740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.330818 (E_RNA) where: Base-Base interactions energy: -306.875 where: short stacking energy: -126.804 Base-Backbone interact. energy: 0.417 local terms energy: -136.872987 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 9.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -442.400035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.400035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.768629 (E_RNA) where: Base-Base interactions energy: -311.713 where: short stacking energy: -110.588 Base-Backbone interact. energy: -0.387 local terms energy: -130.668002 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -32.895 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -379.664646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.664646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.738451 (E_RNA) where: Base-Base interactions energy: -271.494 where: short stacking energy: -92.021 Base-Backbone interact. energy: -0.239 local terms energy: -111.005467 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -27.970 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -374.028535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.028535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.496572 (E_RNA) where: Base-Base interactions energy: -254.271 where: short stacking energy: -96.535 Base-Backbone interact. energy: -0.397 local terms energy: -123.828482 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -28.936 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -368.085401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.085401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.478375 (E_RNA) where: Base-Base interactions energy: -252.020 where: short stacking energy: -101.713 Base-Backbone interact. energy: -1.155 local terms energy: -127.303288 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -28.460 Dist. restrs. and SS energy: 12.393 (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: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -536.507437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.507437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.585607 (E_RNA) where: Base-Base interactions energy: -374.324 where: short stacking energy: -143.400 Base-Backbone interact. energy: -0.004 local terms energy: -162.257725 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -516.913184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.913184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.043517 (E_RNA) where: Base-Base interactions energy: -363.108 where: short stacking energy: -138.739 Base-Backbone interact. energy: -0.044 local terms energy: -153.891054 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -45.994 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: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -493.356516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.356516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.014345 (E_RNA) where: Base-Base interactions energy: -356.144 where: short stacking energy: -138.954 Base-Backbone interact. energy: -0.742 local terms energy: -137.128213 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -45.232 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: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -482.732563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.732563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.037475 (E_RNA) where: Base-Base interactions energy: -353.702 where: short stacking energy: -129.388 Base-Backbone interact. energy: 2.136 local terms energy: -131.471380 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -35.825 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -464.749782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.749782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.185194 (E_RNA) where: Base-Base interactions energy: -335.200 where: short stacking energy: -115.017 Base-Backbone interact. energy: -0.263 local terms energy: -131.722470 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -443.776079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.776079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.536318 (E_RNA) where: Base-Base interactions energy: -322.387 where: short stacking energy: -122.163 Base-Backbone interact. energy: 0.918 local terms energy: -124.067438 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -426.446709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.446709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.830427 (E_RNA) where: Base-Base interactions energy: -307.027 where: short stacking energy: -117.013 Base-Backbone interact. energy: -0.304 local terms energy: -124.499287 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 5.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -408.811476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.811476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.062038 (E_RNA) where: Base-Base interactions energy: -296.712 where: short stacking energy: -102.878 Base-Backbone interact. energy: 2.674 local terms energy: -116.023626 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -390.162326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.162326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.325733 (E_RNA) where: Base-Base interactions energy: -287.686 where: short stacking energy: -94.241 Base-Backbone interact. energy: -0.197 local terms energy: -105.003810 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -24.631 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -352.497243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.497243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.438433 (E_RNA) where: Base-Base interactions energy: -251.208 where: short stacking energy: -85.512 Base-Backbone interact. energy: 1.049 local terms energy: -109.279852 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -25.914 Dist. restrs. and SS energy: 6.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -536.943687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.943687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.243156 (E_RNA) where: Base-Base interactions energy: -379.796 where: short stacking energy: -151.124 Base-Backbone interact. energy: -0.004 local terms energy: -157.443206 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -47.284 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: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -519.219704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.219704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.517119 (E_RNA) where: Base-Base interactions energy: -368.811 where: short stacking energy: -139.179 Base-Backbone interact. energy: -0.109 local terms energy: -150.596368 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -43.999 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: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -495.868190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.868190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.541224 (E_RNA) where: Base-Base interactions energy: -353.644 where: short stacking energy: -134.091 Base-Backbone interact. energy: 1.325 local terms energy: -144.222405 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -485.039856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.039856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.699561 (E_RNA) where: Base-Base interactions energy: -342.580 where: short stacking energy: -130.362 Base-Backbone interact. energy: -0.081 local terms energy: -143.038323 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -36.964 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: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -460.317208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.317208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.636697 (E_RNA) where: Base-Base interactions energy: -322.209 where: short stacking energy: -129.063 Base-Backbone interact. energy: -0.355 local terms energy: -140.072263 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -439.879668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.879668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.300596 (E_RNA) where: Base-Base interactions energy: -317.930 where: short stacking energy: -111.226 Base-Backbone interact. energy: -0.088 local terms energy: -124.455772 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -443.735072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.735072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.373141 (E_RNA) where: Base-Base interactions energy: -314.612 where: short stacking energy: -118.026 Base-Backbone interact. energy: -0.650 local terms energy: -132.111909 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -33.669 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -393.400703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.400703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.124051 (E_RNA) where: Base-Base interactions energy: -279.779 where: short stacking energy: -99.105 Base-Backbone interact. energy: -0.907 local terms energy: -121.437859 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -26.463 Dist. restrs. and SS energy: 8.723 (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: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -339.206186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.206186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.691791 (E_RNA) where: Base-Base interactions energy: -239.677 where: short stacking energy: -84.965 Base-Backbone interact. energy: -0.789 local terms energy: -105.225530 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -21.684 Dist. restrs. and SS energy: 6.486 (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: 26 Temperature: 1.350000 Total energy: -374.192466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.192466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.274019 (E_RNA) where: Base-Base interactions energy: -264.312 where: short stacking energy: -96.094 Base-Backbone interact. energy: -0.367 local terms energy: -113.594886 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -26.077 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -543.612704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.612704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.183079 (E_RNA) where: Base-Base interactions energy: -379.125 where: short stacking energy: -150.424 Base-Backbone interact. energy: -0.027 local terms energy: -165.030171 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -49.948 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: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -529.712216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.712216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.841565 (E_RNA) where: Base-Base interactions energy: -371.514 where: short stacking energy: -145.247 Base-Backbone interact. energy: -0.131 local terms energy: -158.771443 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -502.419532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.419532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.563910 (E_RNA) where: Base-Base interactions energy: -354.927 where: short stacking energy: -143.314 Base-Backbone interact. energy: -0.824 local terms energy: -150.989186 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -484.199249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.199249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.990487 (E_RNA) where: Base-Base interactions energy: -346.797 where: short stacking energy: -131.968 Base-Backbone interact. energy: -0.872 local terms energy: -137.326912 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 0.791 (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: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -457.798797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.798797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.487020 (E_RNA) where: Base-Base interactions energy: -331.075 where: short stacking energy: -124.854 Base-Backbone interact. energy: -0.200 local terms energy: -128.211645 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -29.249 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -439.556317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.556317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.328783 (E_RNA) where: Base-Base interactions energy: -311.107 where: short stacking energy: -117.769 Base-Backbone interact. energy: -0.185 local terms energy: -133.036531 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -33.586 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -445.241156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.241156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.090740 (E_RNA) where: Base-Base interactions energy: -336.115 where: short stacking energy: -122.536 Base-Backbone interact. energy: -0.289 local terms energy: -111.686736 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -359.736326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.736326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.206680 (E_RNA) where: Base-Base interactions energy: -255.535 where: short stacking energy: -89.628 Base-Backbone interact. energy: -0.427 local terms energy: -110.245204 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -19.392 Dist. restrs. and SS energy: 6.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -378.799162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.799162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.827924 (E_RNA) where: Base-Base interactions energy: -275.728 where: short stacking energy: -97.806 Base-Backbone interact. energy: -0.791 local terms energy: -108.309234 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -24.070 Dist. restrs. and SS energy: 6.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -378.618371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.618371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.789454 (E_RNA) where: Base-Base interactions energy: -260.625 where: short stacking energy: -90.494 Base-Backbone interact. energy: 0.569 local terms energy: -122.732919 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -26.375 Dist. restrs. and SS energy: 4.171 (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: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -547.211226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.211226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.420858 (E_RNA) where: Base-Base interactions energy: -382.482 where: short stacking energy: -155.051 Base-Backbone interact. energy: -0.057 local terms energy: -164.881662 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -49.850 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: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -523.981904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.981904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.188256 (E_RNA) where: Base-Base interactions energy: -375.699 where: short stacking energy: -144.389 Base-Backbone interact. energy: -0.200 local terms energy: -148.289168 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -48.803 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: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -504.015451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.015451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.518548 (E_RNA) where: Base-Base interactions energy: -360.506 where: short stacking energy: -134.697 Base-Backbone interact. energy: -0.077 local terms energy: -144.219854 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -486.610470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.610470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.957287 (E_RNA) where: Base-Base interactions energy: -354.739 where: short stacking energy: -135.046 Base-Backbone interact. energy: 0.855 local terms energy: -134.066134 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -455.597726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.597726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.401574 (E_RNA) where: Base-Base interactions energy: -333.234 where: short stacking energy: -123.568 Base-Backbone interact. energy: 1.083 local terms energy: -125.250629 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -31.096 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -443.040968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.040968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.718810 (E_RNA) where: Base-Base interactions energy: -318.532 where: short stacking energy: -124.187 Base-Backbone interact. energy: -0.532 local terms energy: -129.654149 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 5.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -432.887588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.887588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.555808 (E_RNA) where: Base-Base interactions energy: -311.409 where: short stacking energy: -114.335 Base-Backbone interact. energy: -0.060 local terms energy: -123.138411 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -348.550786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.550786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.352473 (E_RNA) where: Base-Base interactions energy: -245.007 where: short stacking energy: -92.534 Base-Backbone interact. energy: -0.539 local terms energy: -116.806368 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -22.150 Dist. restrs. and SS energy: 13.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -406.459706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.459706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.662149 (E_RNA) where: Base-Base interactions energy: -290.403 where: short stacking energy: -97.169 Base-Backbone interact. energy: 0.040 local terms energy: -121.299072 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 5.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -361.886595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.886595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.071657 (E_RNA) where: Base-Base interactions energy: -241.519 where: short stacking energy: -89.805 Base-Backbone interact. energy: -0.113 local terms energy: -130.439335 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -28.073 Dist. restrs. and SS energy: 10.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -544.281015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.281015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.403870 (E_RNA) where: Base-Base interactions energy: -380.177 where: short stacking energy: -150.015 Base-Backbone interact. energy: -0.017 local terms energy: -164.209289 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -534.163570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.163570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.654631 (E_RNA) where: Base-Base interactions energy: -377.938 where: short stacking energy: -147.362 Base-Backbone interact. energy: -0.025 local terms energy: -156.907892 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -44.740 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -500.715812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.715812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.832203 (E_RNA) where: Base-Base interactions energy: -363.596 where: short stacking energy: -131.887 Base-Backbone interact. energy: 3.327 local terms energy: -140.563195 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -34.285 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: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -475.510735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.510735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.983219 (E_RNA) where: Base-Base interactions energy: -346.974 where: short stacking energy: -124.831 Base-Backbone interact. energy: 0.322 local terms energy: -130.331680 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -488.445027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.445027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.522229 (E_RNA) where: Base-Base interactions energy: -356.555 where: short stacking energy: -134.354 Base-Backbone interact. energy: -0.368 local terms energy: -131.599491 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -442.436914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.436914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.283604 (E_RNA) where: Base-Base interactions energy: -317.805 where: short stacking energy: -120.353 Base-Backbone interact. energy: 1.023 local terms energy: -127.501272 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -427.153959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.153959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.865651 (E_RNA) where: Base-Base interactions energy: -302.090 where: short stacking energy: -110.252 Base-Backbone interact. energy: 0.120 local terms energy: -127.896003 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -30.848 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -409.754630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.754630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.988929 (E_RNA) where: Base-Base interactions energy: -298.434 where: short stacking energy: -106.963 Base-Backbone interact. energy: 2.223 local terms energy: -116.777929 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -29.583 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -346.996056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.996056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.872966 (E_RNA) where: Base-Base interactions energy: -250.641 where: short stacking energy: -90.232 Base-Backbone interact. energy: 3.815 local terms energy: -105.047327 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -19.453 Dist. restrs. and SS energy: 4.877 (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: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -367.660286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.660286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.459434 (E_RNA) where: Base-Base interactions energy: -271.710 where: short stacking energy: -99.756 Base-Backbone interact. energy: -0.298 local terms energy: -105.451099 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 9.799 (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: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -546.087063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.087063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.305358 (E_RNA) where: Base-Base interactions energy: -380.952 where: short stacking energy: -147.997 Base-Backbone interact. energy: -0.258 local terms energy: -165.094631 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -50.137 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: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -521.000053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.000053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.387522 (E_RNA) where: Base-Base interactions energy: -366.216 where: short stacking energy: -143.351 Base-Backbone interact. energy: -0.279 local terms energy: -156.850889 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.958 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -486.881599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.881599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.977573 (E_RNA) where: Base-Base interactions energy: -341.892 where: short stacking energy: -129.451 Base-Backbone interact. energy: -0.458 local terms energy: -145.627024 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -458.153815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.153815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.151117 (E_RNA) where: Base-Base interactions energy: -319.309 where: short stacking energy: -130.013 Base-Backbone interact. energy: -0.361 local terms energy: -140.480417 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -450.832883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.832883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.757169 (E_RNA) where: Base-Base interactions energy: -312.149 where: short stacking energy: -117.864 Base-Backbone interact. energy: -1.142 local terms energy: -140.466765 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -487.557104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.557104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.803847 (E_RNA) where: Base-Base interactions energy: -353.235 where: short stacking energy: -122.942 Base-Backbone interact. energy: -0.744 local terms energy: -134.865177 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -408.222209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.222209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.683238 (E_RNA) where: Base-Base interactions energy: -297.476 where: short stacking energy: -118.220 Base-Backbone interact. energy: -0.930 local terms energy: -116.277734 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: 6.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -422.386640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.386640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.723617 (E_RNA) where: Base-Base interactions energy: -294.277 where: short stacking energy: -110.405 Base-Backbone interact. energy: -0.263 local terms energy: -132.183186 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -372.675332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.675332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.513297 (E_RNA) where: Base-Base interactions energy: -275.458 where: short stacking energy: -100.788 Base-Backbone interact. energy: 1.048 local terms energy: -112.826056 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -20.711 Dist. restrs. and SS energy: 13.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -331.509156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.509156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.908320 (E_RNA) where: Base-Base interactions energy: -250.703 where: short stacking energy: -77.765 Base-Backbone interact. energy: -1.792 local terms energy: -95.413790 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -18.252 Dist. restrs. and SS energy: 16.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -541.142457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.142457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.432543 (E_RNA) where: Base-Base interactions energy: -384.585 where: short stacking energy: -154.576 Base-Backbone interact. energy: -0.001 local terms energy: -156.846678 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -529.271882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.271882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.344887 (E_RNA) where: Base-Base interactions energy: -375.090 where: short stacking energy: -141.991 Base-Backbone interact. energy: -0.239 local terms energy: -154.264661 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -496.319445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.319445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.461301 (E_RNA) where: Base-Base interactions energy: -347.946 where: short stacking energy: -126.741 Base-Backbone interact. energy: 4.638 local terms energy: -153.153199 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -38.423 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: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -473.607218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.607218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.452470 (E_RNA) where: Base-Base interactions energy: -327.214 where: short stacking energy: -119.257 Base-Backbone interact. energy: -0.186 local terms energy: -148.051683 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -455.577115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.577115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.051152 (E_RNA) where: Base-Base interactions energy: -333.299 where: short stacking energy: -120.094 Base-Backbone interact. energy: -0.072 local terms energy: -124.356964 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -469.621280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.621280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.070964 (E_RNA) where: Base-Base interactions energy: -332.943 where: short stacking energy: -124.690 Base-Backbone interact. energy: 0.718 local terms energy: -143.288174 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.442 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -427.142874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.142874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.553674 (E_RNA) where: Base-Base interactions energy: -314.833 where: short stacking energy: -111.409 Base-Backbone interact. energy: 1.486 local terms energy: -115.206621 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -31.065 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -367.640870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.640870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.521062 (E_RNA) where: Base-Base interactions energy: -261.240 where: short stacking energy: -88.480 Base-Backbone interact. energy: -0.082 local terms energy: -113.198485 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -26.303 Dist. restrs. and SS energy: 6.880 (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: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -400.178361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.178361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.432668 (E_RNA) where: Base-Base interactions energy: -287.042 where: short stacking energy: -113.441 Base-Backbone interact. energy: 2.079 local terms energy: -118.469835 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -355.203156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.203156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.137939 (E_RNA) where: Base-Base interactions energy: -244.184 where: short stacking energy: -91.869 Base-Backbone interact. energy: -0.272 local terms energy: -117.681673 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -25.447 Dist. restrs. and SS energy: 6.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -544.650042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.650042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.694593 (E_RNA) where: Base-Base interactions energy: -384.691 where: short stacking energy: -149.958 Base-Backbone interact. energy: -0.002 local terms energy: -160.001550 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -531.376898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.376898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.588592 (E_RNA) where: Base-Base interactions energy: -376.819 where: short stacking energy: -154.615 Base-Backbone interact. energy: -0.206 local terms energy: -156.769859 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.206 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -497.065369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.065369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.814191 (E_RNA) where: Base-Base interactions energy: -357.617 where: short stacking energy: -133.185 Base-Backbone interact. energy: 1.743 local terms energy: -142.068294 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -463.765962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.765962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.121807 (E_RNA) where: Base-Base interactions energy: -325.219 where: short stacking energy: -125.613 Base-Backbone interact. energy: -0.048 local terms energy: -140.854351 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -486.032538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.032538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.346208 (E_RNA) where: Base-Base interactions energy: -344.816 where: short stacking energy: -126.552 Base-Backbone interact. energy: -0.390 local terms energy: -142.538466 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -432.185048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.185048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.609016 (E_RNA) where: Base-Base interactions energy: -307.503 where: short stacking energy: -112.464 Base-Backbone interact. energy: -0.213 local terms energy: -127.893686 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -417.334241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.334241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.997950 (E_RNA) where: Base-Base interactions energy: -290.296 where: short stacking energy: -113.675 Base-Backbone interact. energy: -1.547 local terms energy: -131.061175 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -32.044 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.906 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -364.713611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.713611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.677117 (E_RNA) where: Base-Base interactions energy: -265.086 where: short stacking energy: -95.858 Base-Backbone interact. energy: 2.345 local terms energy: -105.936222 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -25.064 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -418.845208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.845208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.551668 (E_RNA) where: Base-Base interactions energy: -297.819 where: short stacking energy: -111.168 Base-Backbone interact. energy: -0.172 local terms energy: -125.560875 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -382.766181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.766181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.590864 (E_RNA) where: Base-Base interactions energy: -271.664 where: short stacking energy: -105.093 Base-Backbone interact. energy: 0.042 local terms energy: -116.968878 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -28.069 Dist. restrs. and SS energy: 5.825 (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: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -543.913158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.913158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.267378 (E_RNA) where: Base-Base interactions energy: -384.378 where: short stacking energy: -148.925 Base-Backbone interact. energy: -0.000 local terms energy: -159.889278 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -48.752 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: 33 Temperature: 0.950000 Total energy: -531.937234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.937234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.986560 (E_RNA) where: Base-Base interactions energy: -373.709 where: short stacking energy: -147.182 Base-Backbone interact. energy: -0.100 local terms energy: -159.414667 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -494.029516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.029516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.364264 (E_RNA) where: Base-Base interactions energy: -348.606 where: short stacking energy: -127.275 Base-Backbone interact. energy: -0.614 local terms energy: -146.370241 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.335 (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: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -502.644603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.644603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.094231 (E_RNA) where: Base-Base interactions energy: -351.778 where: short stacking energy: -138.494 Base-Backbone interact. energy: -0.360 local terms energy: -150.956536 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -458.995374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.995374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.586475 (E_RNA) where: Base-Base interactions energy: -335.976 where: short stacking energy: -130.147 Base-Backbone interact. energy: 2.465 local terms energy: -127.076099 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -432.286342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.286342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.410849 (E_RNA) where: Base-Base interactions energy: -301.956 where: short stacking energy: -119.716 Base-Backbone interact. energy: -0.293 local terms energy: -132.508872 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -418.903432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.903432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.489798 (E_RNA) where: Base-Base interactions energy: -297.369 where: short stacking energy: -113.562 Base-Backbone interact. energy: -0.848 local terms energy: -124.272760 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -33.853 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: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -418.963272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.963272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.077892 (E_RNA) where: Base-Base interactions energy: -301.197 where: short stacking energy: -111.274 Base-Backbone interact. energy: 0.825 local terms energy: -122.705414 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -335.498813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.498813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.913980 (E_RNA) where: Base-Base interactions energy: -234.565 where: short stacking energy: -86.507 Base-Backbone interact. energy: -1.318 local terms energy: -106.030916 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 6.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -408.285420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.285420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.324401 (E_RNA) where: Base-Base interactions energy: -300.162 where: short stacking energy: -114.487 Base-Backbone interact. energy: -0.638 local terms energy: -115.523719 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -31.970 Dist. restrs. and SS energy: 8.039 (S_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: 34 Temperature: 0.900000 Total energy: -530.951279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.951279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.714464 (E_RNA) where: Base-Base interactions energy: -376.628 where: short stacking energy: -144.410 Base-Backbone interact. energy: -0.005 local terms energy: -155.081289 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -533.288431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.288431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.447689 (E_RNA) where: Base-Base interactions energy: -372.329 where: short stacking energy: -140.998 Base-Backbone interact. energy: -0.002 local terms energy: -161.116398 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -47.547 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: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -502.702657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.702657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.968508 (E_RNA) where: Base-Base interactions energy: -352.360 where: short stacking energy: -135.496 Base-Backbone interact. energy: -0.483 local terms energy: -150.437173 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -492.676801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.676801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.591254 (E_RNA) where: Base-Base interactions energy: -350.192 where: short stacking energy: -139.383 Base-Backbone interact. energy: -0.305 local terms energy: -144.030242 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.914 (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: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -472.319575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.319575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.676788 (E_RNA) where: Base-Base interactions energy: -327.629 where: short stacking energy: -131.618 Base-Backbone interact. energy: 0.673 local terms energy: -146.721173 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -442.881021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.881021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.794426 (E_RNA) where: Base-Base interactions energy: -319.499 where: short stacking energy: -116.178 Base-Backbone interact. energy: 0.122 local terms energy: -126.418236 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -32.200 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -443.753294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.753294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.950435 (E_RNA) where: Base-Base interactions energy: -326.623 where: short stacking energy: -116.794 Base-Backbone interact. energy: 2.213 local terms energy: -122.540409 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -33.859 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -435.831278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.831278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.878993 (E_RNA) where: Base-Base interactions energy: -289.966 where: short stacking energy: -110.098 Base-Backbone interact. energy: -2.408 local terms energy: -147.505716 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -401.434384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.434384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.276360 (E_RNA) where: Base-Base interactions energy: -286.104 where: short stacking energy: -107.518 Base-Backbone interact. energy: 0.014 local terms energy: -121.185709 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -33.051 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -337.249794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.249794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.432351 (E_RNA) where: Base-Base interactions energy: -244.364 where: short stacking energy: -81.910 Base-Backbone interact. energy: 5.093 local terms energy: -102.845370 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -22.687 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -545.928419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.928419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.288849 (E_RNA) where: Base-Base interactions energy: -379.157 where: short stacking energy: -153.592 Base-Backbone interact. energy: -0.093 local terms energy: -167.038527 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -540.333880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.333880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.750289 (E_RNA) where: Base-Base interactions energy: -383.270 where: short stacking energy: -154.095 Base-Backbone interact. energy: -0.037 local terms energy: -157.443294 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -508.920105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.920105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.288594 (E_RNA) where: Base-Base interactions energy: -364.748 where: short stacking energy: -144.758 Base-Backbone interact. energy: -0.298 local terms energy: -149.417961 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -491.164349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.164349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.125807 (E_RNA) where: Base-Base interactions energy: -355.844 where: short stacking energy: -130.144 Base-Backbone interact. energy: 1.436 local terms energy: -137.717924 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -459.359091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.359091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.871038 (E_RNA) where: Base-Base interactions energy: -327.890 where: short stacking energy: -122.140 Base-Backbone interact. energy: 0.164 local terms energy: -133.144967 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -39.329 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: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -435.502079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.502079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.983078 (E_RNA) where: Base-Base interactions energy: -310.374 where: short stacking energy: -108.189 Base-Backbone interact. energy: -1.035 local terms energy: -127.574045 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -428.734359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.734359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.069004 (E_RNA) where: Base-Base interactions energy: -308.771 where: short stacking energy: -113.467 Base-Backbone interact. energy: -0.195 local terms energy: -121.103148 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -32.004 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: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -418.981227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.981227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.372151 (E_RNA) where: Base-Base interactions energy: -296.124 where: short stacking energy: -109.636 Base-Backbone interact. energy: -2.480 local terms energy: -125.767849 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -406.079475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.079475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.957423 (E_RNA) where: Base-Base interactions energy: -306.012 where: short stacking energy: -111.555 Base-Backbone interact. energy: 0.922 local terms energy: -104.867498 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -27.646 Dist. restrs. and SS energy: 3.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -318.868841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.868841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.933774 (E_RNA) where: Base-Base interactions energy: -240.974 where: short stacking energy: -82.629 Base-Backbone interact. energy: 0.719 local terms energy: -87.678575 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -20.972 Dist. restrs. and SS energy: 9.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -550.528478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.528478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.609432 (E_RNA) where: Base-Base interactions energy: -387.819 where: short stacking energy: -154.383 Base-Backbone interact. energy: -0.000 local terms energy: -163.814466 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -535.945064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.945064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.581936 (E_RNA) where: Base-Base interactions energy: -372.354 where: short stacking energy: -150.903 Base-Backbone interact. energy: -0.110 local terms energy: -164.118162 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -519.543347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.543347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.645707 (E_RNA) where: Base-Base interactions energy: -365.368 where: short stacking energy: -139.758 Base-Backbone interact. energy: -0.335 local terms energy: -153.943148 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -43.936 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: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -472.654949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.654949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.679518 (E_RNA) where: Base-Base interactions energy: -332.275 where: short stacking energy: -123.402 Base-Backbone interact. energy: -0.455 local terms energy: -140.949789 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -465.548342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.548342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.566081 (E_RNA) where: Base-Base interactions energy: -335.461 where: short stacking energy: -124.937 Base-Backbone interact. energy: -0.343 local terms energy: -132.762963 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -34.370 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -431.347212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.347212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.277845 (E_RNA) where: Base-Base interactions energy: -320.010 where: short stacking energy: -113.547 Base-Backbone interact. energy: 0.723 local terms energy: -114.991042 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -427.048931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.048931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.293389 (E_RNA) where: Base-Base interactions energy: -306.062 where: short stacking energy: -113.134 Base-Backbone interact. energy: -0.859 local terms energy: -124.372243 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -424.009303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.009303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.941993 (E_RNA) where: Base-Base interactions energy: -306.338 where: short stacking energy: -114.794 Base-Backbone interact. energy: 0.863 local terms energy: -120.467030 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -33.568 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -353.361791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.361791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.453878 (E_RNA) where: Base-Base interactions energy: -246.690 where: short stacking energy: -93.162 Base-Backbone interact. energy: 1.552 local terms energy: -114.315333 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -24.280 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -413.606298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.606298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.498700 (E_RNA) where: Base-Base interactions energy: -301.711 where: short stacking energy: -109.039 Base-Backbone interact. energy: 1.308 local terms energy: -115.095696 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -34.611 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -554.992450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.992450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.068160 (E_RNA) where: Base-Base interactions energy: -385.173 where: short stacking energy: -152.282 Base-Backbone interact. energy: -0.242 local terms energy: -169.653308 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -535.414762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.414762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.720133 (E_RNA) where: Base-Base interactions energy: -375.455 where: short stacking energy: -146.653 Base-Backbone interact. energy: -0.001 local terms energy: -160.264926 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -506.734197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.734197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.934604 (E_RNA) where: Base-Base interactions energy: -360.461 where: short stacking energy: -137.629 Base-Backbone interact. energy: -0.610 local terms energy: -146.816155 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -463.737782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.737782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.250557 (E_RNA) where: Base-Base interactions energy: -327.973 where: short stacking energy: -116.337 Base-Backbone interact. energy: -0.731 local terms energy: -135.546207 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -448.720858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.720858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.521436 (E_RNA) where: Base-Base interactions energy: -327.239 where: short stacking energy: -125.783 Base-Backbone interact. energy: 1.083 local terms energy: -124.364931 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -442.761500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.761500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.210243 (E_RNA) where: Base-Base interactions energy: -316.653 where: short stacking energy: -112.361 Base-Backbone interact. energy: 2.166 local terms energy: -130.723138 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -29.464 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -412.683051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.683051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.634432 (E_RNA) where: Base-Base interactions energy: -305.427 where: short stacking energy: -108.683 Base-Backbone interact. energy: -0.856 local terms energy: -109.351645 where: bonds (distance) C4'-P energy: -11.663 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -30.666 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -427.709927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.709927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.528029 (E_RNA) where: Base-Base interactions energy: -309.704 where: short stacking energy: -116.963 Base-Backbone interact. energy: -0.295 local terms energy: -121.528861 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -39.244 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: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -359.401769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.401769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.306310 (E_RNA) where: Base-Base interactions energy: -255.180 where: short stacking energy: -82.156 Base-Backbone interact. energy: 1.493 local terms energy: -111.619202 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -20.938 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -405.832884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.832884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.272083 (E_RNA) where: Base-Base interactions energy: -295.950 where: short stacking energy: -112.162 Base-Backbone interact. energy: -0.146 local terms energy: -112.176387 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -547.083621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.083621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.430956 (E_RNA) where: Base-Base interactions energy: -382.070 where: short stacking energy: -150.401 Base-Backbone interact. energy: -0.023 local terms energy: -165.338777 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -51.109 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: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -535.098609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.098609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.137403 (E_RNA) where: Base-Base interactions energy: -379.067 where: short stacking energy: -151.027 Base-Backbone interact. energy: -0.004 local terms energy: -156.065852 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -51.406 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: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -487.442447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.442447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.372165 (E_RNA) where: Base-Base interactions energy: -341.792 where: short stacking energy: -129.925 Base-Backbone interact. energy: -0.464 local terms energy: -146.879811 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -504.948592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.948592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.169960 (E_RNA) where: Base-Base interactions energy: -361.278 where: short stacking energy: -136.079 Base-Backbone interact. energy: -0.442 local terms energy: -143.450522 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -45.317 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: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -457.668888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.668888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.169290 (E_RNA) where: Base-Base interactions energy: -327.657 where: short stacking energy: -120.041 Base-Backbone interact. energy: 3.447 local terms energy: -135.959183 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -33.837 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -437.658187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.658187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.540663 (E_RNA) where: Base-Base interactions energy: -307.641 where: short stacking energy: -121.881 Base-Backbone interact. energy: -1.015 local terms energy: -135.885084 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -32.138 Dist. restrs. and SS energy: 6.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -449.110298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.110298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.643143 (E_RNA) where: Base-Base interactions energy: -318.649 where: short stacking energy: -120.937 Base-Backbone interact. energy: -1.604 local terms energy: -132.390296 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -32.770 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -425.875711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.875711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.542106 (E_RNA) where: Base-Base interactions energy: -313.311 where: short stacking energy: -120.505 Base-Backbone interact. energy: 0.499 local terms energy: -117.870090 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -29.729 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -407.523836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.523836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.867164 (E_RNA) where: Base-Base interactions energy: -288.132 where: short stacking energy: -108.084 Base-Backbone interact. energy: 0.090 local terms energy: -121.825305 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -33.268 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -344.262119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.262119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.351562 (E_RNA) where: Base-Base interactions energy: -252.978 where: short stacking energy: -86.589 Base-Backbone interact. energy: -0.619 local terms energy: -100.907737 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 8.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -542.611696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.611696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.024132 (E_RNA) where: Base-Base interactions energy: -377.399 where: short stacking energy: -154.346 Base-Backbone interact. energy: -0.011 local terms energy: -165.614550 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -530.417709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.417709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.624541 (E_RNA) where: Base-Base interactions energy: -363.736 where: short stacking energy: -148.265 Base-Backbone interact. energy: -0.001 local terms energy: -166.919670 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -488.226691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.226691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.542974 (E_RNA) where: Base-Base interactions energy: -349.106 where: short stacking energy: -130.540 Base-Backbone interact. energy: -0.247 local terms energy: -139.189581 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -37.521 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: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -502.308639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.308639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.654988 (E_RNA) where: Base-Base interactions energy: -359.713 where: short stacking energy: -136.239 Base-Backbone interact. energy: -0.102 local terms energy: -142.840145 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -39.895 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: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -439.585069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.585069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.667710 (E_RNA) where: Base-Base interactions energy: -299.407 where: short stacking energy: -108.749 Base-Backbone interact. energy: 0.932 local terms energy: -145.192932 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -34.089 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -460.933995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.933995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.988515 (E_RNA) where: Base-Base interactions energy: -325.693 where: short stacking energy: -129.827 Base-Backbone interact. energy: -1.409 local terms energy: -137.885915 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -443.457273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.457273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.200717 (E_RNA) where: Base-Base interactions energy: -315.106 where: short stacking energy: -115.878 Base-Backbone interact. energy: -0.368 local terms energy: -134.727420 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 6.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -417.392465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.392465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.447567 (E_RNA) where: Base-Base interactions energy: -303.924 where: short stacking energy: -112.372 Base-Backbone interact. energy: -0.622 local terms energy: -114.901273 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -30.365 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -414.389921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.389921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.074509 (E_RNA) where: Base-Base interactions energy: -287.398 where: short stacking energy: -110.619 Base-Backbone interact. energy: 1.549 local terms energy: -131.225677 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -28.152 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -339.666244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.666244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.351971 (E_RNA) where: Base-Base interactions energy: -236.644 where: short stacking energy: -78.905 Base-Backbone interact. energy: -0.249 local terms energy: -109.458923 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -18.306 Dist. restrs. and SS energy: 6.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -540.331423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.331423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.439989 (E_RNA) where: Base-Base interactions energy: -387.774 where: short stacking energy: -154.775 Base-Backbone interact. energy: -0.001 local terms energy: -152.665179 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -540.045915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.045915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.715483 (E_RNA) where: Base-Base interactions energy: -370.327 where: short stacking energy: -146.095 Base-Backbone interact. energy: -0.013 local terms energy: -170.375766 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -48.861 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: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -507.455190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.455190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.993289 (E_RNA) where: Base-Base interactions energy: -361.735 where: short stacking energy: -138.102 Base-Backbone interact. energy: 1.448 local terms energy: -147.706385 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -44.022 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: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -491.355428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.355428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.871066 (E_RNA) where: Base-Base interactions energy: -341.791 where: short stacking energy: -125.233 Base-Backbone interact. energy: -0.396 local terms energy: -150.460339 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -448.823267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.823267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.914312 (E_RNA) where: Base-Base interactions energy: -319.907 where: short stacking energy: -124.356 Base-Backbone interact. energy: -0.731 local terms energy: -131.276725 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -445.391133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.391133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.984334 (E_RNA) where: Base-Base interactions energy: -320.519 where: short stacking energy: -114.017 Base-Backbone interact. energy: 0.102 local terms energy: -125.567533 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -34.534 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: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -460.906743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.906743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.583877 (E_RNA) where: Base-Base interactions energy: -328.777 where: short stacking energy: -115.621 Base-Backbone interact. energy: -0.546 local terms energy: -132.260797 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -33.596 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: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -421.432763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.432763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.320919 (E_RNA) where: Base-Base interactions energy: -302.064 where: short stacking energy: -104.317 Base-Backbone interact. energy: -0.316 local terms energy: -119.941818 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -28.973 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -415.408447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.408447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.177511 (E_RNA) where: Base-Base interactions energy: -298.926 where: short stacking energy: -112.263 Base-Backbone interact. energy: -0.045 local terms energy: -120.206794 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -29.705 Dist. restrs. and SS energy: 3.769 (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: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -334.503962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.503962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.137965 (E_RNA) where: Base-Base interactions energy: -238.038 where: short stacking energy: -89.278 Base-Backbone interact. energy: -0.508 local terms energy: -101.591993 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -22.241 Dist. restrs. and SS energy: 5.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -535.996292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.996292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.830417 (E_RNA) where: Base-Base interactions energy: -381.808 where: short stacking energy: -153.682 Base-Backbone interact. energy: -0.001 local terms energy: -155.021027 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -46.810 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: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -508.976912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.976912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.223475 (E_RNA) where: Base-Base interactions energy: -361.821 where: short stacking energy: -143.007 Base-Backbone interact. energy: -0.278 local terms energy: -148.047817 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -521.051409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.051409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.159437 (E_RNA) where: Base-Base interactions energy: -359.222 where: short stacking energy: -144.012 Base-Backbone interact. energy: -0.035 local terms energy: -161.902628 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -48.260 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: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -458.508201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.508201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.152907 (E_RNA) where: Base-Base interactions energy: -327.608 where: short stacking energy: -123.986 Base-Backbone interact. energy: 1.519 local terms energy: -135.064353 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -462.933308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.933308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.889063 (E_RNA) where: Base-Base interactions energy: -334.354 where: short stacking energy: -116.125 Base-Backbone interact. energy: -0.111 local terms energy: -133.113247 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -463.541821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.541821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.272103 (E_RNA) where: Base-Base interactions energy: -332.561 where: short stacking energy: -121.827 Base-Backbone interact. energy: 0.486 local terms energy: -132.197669 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -435.146075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.146075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.237143 (E_RNA) where: Base-Base interactions energy: -312.272 where: short stacking energy: -116.677 Base-Backbone interact. energy: 0.312 local terms energy: -126.575101 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -429.959764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.959764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.904420 (E_RNA) where: Base-Base interactions energy: -297.930 where: short stacking energy: -111.094 Base-Backbone interact. energy: -0.414 local terms energy: -136.560211 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -402.581862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.581862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.698833 (E_RNA) where: Base-Base interactions energy: -295.037 where: short stacking energy: -111.034 Base-Backbone interact. energy: -0.116 local terms energy: -113.545302 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 6.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -330.088131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.088131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.112437 (E_RNA) where: Base-Base interactions energy: -231.649 where: short stacking energy: -77.932 Base-Backbone interact. energy: 0.551 local terms energy: -103.015309 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -14.432 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -537.334893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.334893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.717861 (E_RNA) where: Base-Base interactions energy: -380.833 where: short stacking energy: -151.728 Base-Backbone interact. energy: -0.007 local terms energy: -157.122500 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -512.273969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.273969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.443325 (E_RNA) where: Base-Base interactions energy: -365.165 where: short stacking energy: -142.434 Base-Backbone interact. energy: -0.413 local terms energy: -147.036547 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -44.882 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -529.163800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.163800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.477429 (E_RNA) where: Base-Base interactions energy: -379.306 where: short stacking energy: -151.901 Base-Backbone interact. energy: -0.013 local terms energy: -150.157783 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -462.206369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.206369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.808460 (E_RNA) where: Base-Base interactions energy: -321.055 where: short stacking energy: -129.776 Base-Backbone interact. energy: -1.224 local terms energy: -141.529513 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -472.503631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.503631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.606510 (E_RNA) where: Base-Base interactions energy: -336.373 where: short stacking energy: -121.954 Base-Backbone interact. energy: 0.119 local terms energy: -137.944802 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -465.737497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.737497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.297552 (E_RNA) where: Base-Base interactions energy: -333.236 where: short stacking energy: -125.064 Base-Backbone interact. energy: -0.828 local terms energy: -132.757778 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -34.577 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -431.737506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.737506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.166826 (E_RNA) where: Base-Base interactions energy: -312.700 where: short stacking energy: -120.320 Base-Backbone interact. energy: -0.277 local terms energy: -120.190601 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -30.895 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -432.378149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.378149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.032024 (E_RNA) where: Base-Base interactions energy: -308.053 where: short stacking energy: -114.897 Base-Backbone interact. energy: -0.743 local terms energy: -125.235940 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -29.061 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -411.408635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.408635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.253494 (E_RNA) where: Base-Base interactions energy: -297.992 where: short stacking energy: -107.459 Base-Backbone interact. energy: -0.187 local terms energy: -117.074531 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -31.563 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -342.029395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.029395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.089183 (E_RNA) where: Base-Base interactions energy: -248.890 where: short stacking energy: -98.836 Base-Backbone interact. energy: 1.880 local terms energy: -102.535104 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -26.873 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.456 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -549.210800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.210800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.877726 (E_RNA) where: Base-Base interactions energy: -380.622 where: short stacking energy: -156.585 Base-Backbone interact. energy: -0.077 local terms energy: -169.179263 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -49.388 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: 43 Temperature: 0.950000 Total energy: -542.060324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.060324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.276567 (E_RNA) where: Base-Base interactions energy: -384.538 where: short stacking energy: -153.695 Base-Backbone interact. energy: -0.012 local terms energy: -157.727136 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -504.021048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.021048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.276945 (E_RNA) where: Base-Base interactions energy: -355.174 where: short stacking energy: -134.081 Base-Backbone interact. energy: -0.489 local terms energy: -149.735340 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -483.330672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.330672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.044097 (E_RNA) where: Base-Base interactions energy: -354.832 where: short stacking energy: -129.889 Base-Backbone interact. energy: -0.870 local terms energy: -128.342537 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -34.462 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: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -458.829269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.829269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.857120 (E_RNA) where: Base-Base interactions energy: -327.411 where: short stacking energy: -116.982 Base-Backbone interact. energy: 3.243 local terms energy: -136.688739 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -466.600290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.600290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.336880 (E_RNA) where: Base-Base interactions energy: -336.245 where: short stacking energy: -128.875 Base-Backbone interact. energy: -0.228 local terms energy: -130.863816 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -420.609053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.609053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.301817 (E_RNA) where: Base-Base interactions energy: -299.301 where: short stacking energy: -112.109 Base-Backbone interact. energy: -0.484 local terms energy: -123.516769 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -29.192 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -441.634090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.634090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.828460 (E_RNA) where: Base-Base interactions energy: -307.722 where: short stacking energy: -110.186 Base-Backbone interact. energy: -0.312 local terms energy: -135.794305 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -406.637680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.637680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.265342 (E_RNA) where: Base-Base interactions energy: -293.956 where: short stacking energy: -110.383 Base-Backbone interact. energy: 1.716 local terms energy: -121.025741 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -30.470 Dist. restrs. and SS energy: 6.628 (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: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -333.285534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.285534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.833945 (E_RNA) where: Base-Base interactions energy: -241.427 where: short stacking energy: -73.013 Base-Backbone interact. energy: 1.604 local terms energy: -98.363216 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -9.487 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -25.994 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -540.509407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.509407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.855752 (E_RNA) where: Base-Base interactions energy: -374.358 where: short stacking energy: -154.609 Base-Backbone interact. energy: -0.010 local terms energy: -166.487567 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -533.395144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.395144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.533390 (E_RNA) where: Base-Base interactions energy: -387.570 where: short stacking energy: -152.148 Base-Backbone interact. energy: 1.462 local terms energy: -147.425481 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -50.257 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: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -508.736170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.736170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.637372 (E_RNA) where: Base-Base interactions energy: -357.019 where: short stacking energy: -140.714 Base-Backbone interact. energy: -0.601 local terms energy: -152.017101 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -44.559 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: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -477.515585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.515585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.437406 (E_RNA) where: Base-Base interactions energy: -336.643 where: short stacking energy: -127.104 Base-Backbone interact. energy: -1.150 local terms energy: -140.644093 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -468.417037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.417037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.736209 (E_RNA) where: Base-Base interactions energy: -337.477 where: short stacking energy: -125.948 Base-Backbone interact. energy: -0.521 local terms energy: -131.737254 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -32.630 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: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -448.253460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.253460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.434839 (E_RNA) where: Base-Base interactions energy: -324.905 where: short stacking energy: -122.121 Base-Backbone interact. energy: -0.246 local terms energy: -124.283566 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -33.829 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -449.049256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.049256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.768484 (E_RNA) where: Base-Base interactions energy: -322.575 where: short stacking energy: -114.721 Base-Backbone interact. energy: -0.583 local terms energy: -128.986554 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 2.719 (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: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -413.289979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.289979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.032096 (E_RNA) where: Base-Base interactions energy: -296.696 where: short stacking energy: -109.899 Base-Backbone interact. energy: 3.198 local terms energy: -123.534031 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -32.130 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -349.763319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.763319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.445746 (E_RNA) where: Base-Base interactions energy: -247.162 where: short stacking energy: -83.408 Base-Backbone interact. energy: 1.879 local terms energy: -108.163613 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -20.962 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -393.155714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.155714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.421024 (E_RNA) where: Base-Base interactions energy: -278.313 where: short stacking energy: -94.163 Base-Backbone interact. energy: -0.312 local terms energy: -122.796016 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -31.880 Dist. restrs. and SS energy: 8.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -546.086937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.086937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.424258 (E_RNA) where: Base-Base interactions energy: -376.446 where: short stacking energy: -152.843 Base-Backbone interact. energy: -0.004 local terms energy: -169.974283 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -510.238672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.238672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.407391 (E_RNA) where: Base-Base interactions energy: -364.606 where: short stacking energy: -134.207 Base-Backbone interact. energy: -0.488 local terms energy: -146.163174 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -525.606036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.606036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.693414 (E_RNA) where: Base-Base interactions energy: -366.085 where: short stacking energy: -141.853 Base-Backbone interact. energy: -0.007 local terms energy: -159.615030 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.087 (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: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -490.938050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.938050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.038084 (E_RNA) where: Base-Base interactions energy: -344.330 where: short stacking energy: -126.577 Base-Backbone interact. energy: 2.262 local terms energy: -151.969713 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 3.100 (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: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -474.327876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.327876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.703594 (E_RNA) where: Base-Base interactions energy: -341.491 where: short stacking energy: -123.521 Base-Backbone interact. energy: 0.258 local terms energy: -133.470574 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -33.307 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: 45 Temperature: 1.150000 Total energy: -463.675450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.675450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.287997 (E_RNA) where: Base-Base interactions energy: -322.919 where: short stacking energy: -121.640 Base-Backbone interact. energy: -0.139 local terms energy: -141.229127 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -448.254802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.254802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.652772 (E_RNA) where: Base-Base interactions energy: -311.447 where: short stacking energy: -116.019 Base-Backbone interact. energy: -0.225 local terms energy: -144.224279 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.244 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -396.071619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.071619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.679810 (E_RNA) where: Base-Base interactions energy: -294.333 where: short stacking energy: -117.094 Base-Backbone interact. energy: -0.275 local terms energy: -105.071306 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -30.748 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -322.575785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.575785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.593389 (E_RNA) where: Base-Base interactions energy: -238.755 where: short stacking energy: -79.602 Base-Backbone interact. energy: -0.652 local terms energy: -91.186309 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 8.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -376.449447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.449447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.770720 (E_RNA) where: Base-Base interactions energy: -280.923 where: short stacking energy: -98.347 Base-Backbone interact. energy: 2.843 local terms energy: -101.689992 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -23.112 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -547.948512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.948512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.442156 (E_RNA) where: Base-Base interactions energy: -380.694 where: short stacking energy: -150.937 Base-Backbone interact. energy: -0.001 local terms energy: -167.747103 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -45.861 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: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -506.904956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.904956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.076188 (E_RNA) where: Base-Base interactions energy: -356.567 where: short stacking energy: -135.381 Base-Backbone interact. energy: -0.268 local terms energy: -150.377490 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -489.974938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.974938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.799205 (E_RNA) where: Base-Base interactions energy: -351.555 where: short stacking energy: -139.862 Base-Backbone interact. energy: -1.373 local terms energy: -138.870940 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -516.987867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.987867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.348968 (E_RNA) where: Base-Base interactions energy: -366.912 where: short stacking energy: -144.425 Base-Backbone interact. energy: -0.003 local terms energy: -150.434801 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -468.029972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.029972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.276659 (E_RNA) where: Base-Base interactions energy: -337.952 where: short stacking energy: -127.509 Base-Backbone interact. energy: -0.943 local terms energy: -131.381110 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -457.113134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.113134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.558852 (E_RNA) where: Base-Base interactions energy: -326.225 where: short stacking energy: -122.128 Base-Backbone interact. energy: -2.444 local terms energy: -129.889836 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -448.334716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.334716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.487727 (E_RNA) where: Base-Base interactions energy: -313.644 where: short stacking energy: -117.485 Base-Backbone interact. energy: -3.465 local terms energy: -138.378868 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 7.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -407.481457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.481457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.379870 (E_RNA) where: Base-Base interactions energy: -295.464 where: short stacking energy: -100.719 Base-Backbone interact. energy: -0.388 local terms energy: -113.527822 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -350.568748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.568748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.328061 (E_RNA) where: Base-Base interactions energy: -267.342 where: short stacking energy: -89.570 Base-Backbone interact. energy: -0.563 local terms energy: -86.423880 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -353.790461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.790461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.119945 (E_RNA) where: Base-Base interactions energy: -252.800 where: short stacking energy: -82.935 Base-Backbone interact. energy: -0.296 local terms energy: -104.024116 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -23.097 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -545.364889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.364889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.793541 (E_RNA) where: Base-Base interactions energy: -377.017 where: short stacking energy: -143.724 Base-Backbone interact. energy: -0.001 local terms energy: -168.776142 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -504.770140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.770140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.287679 (E_RNA) where: Base-Base interactions energy: -364.132 where: short stacking energy: -136.325 Base-Backbone interact. energy: 0.020 local terms energy: -141.986126 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -480.243101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.243101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.491217 (E_RNA) where: Base-Base interactions energy: -342.611 where: short stacking energy: -125.962 Base-Backbone interact. energy: -0.833 local terms energy: -138.047232 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -525.878402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.878402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.930444 (E_RNA) where: Base-Base interactions energy: -366.891 where: short stacking energy: -137.976 Base-Backbone interact. energy: -0.006 local terms energy: -159.033420 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -45.542 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: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -481.459860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.459860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.066735 (E_RNA) where: Base-Base interactions energy: -337.720 where: short stacking energy: -129.054 Base-Backbone interact. energy: -1.334 local terms energy: -143.817718 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -447.730168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.730168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.737369 (E_RNA) where: Base-Base interactions energy: -314.606 where: short stacking energy: -112.527 Base-Backbone interact. energy: 0.307 local terms energy: -135.437950 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -422.151112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.151112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.048178 (E_RNA) where: Base-Base interactions energy: -313.766 where: short stacking energy: -110.738 Base-Backbone interact. energy: -0.215 local terms energy: -109.067111 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -32.456 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -410.837365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.837365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.715474 (E_RNA) where: Base-Base interactions energy: -292.488 where: short stacking energy: -104.990 Base-Backbone interact. energy: -0.322 local terms energy: -122.536129 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -29.791 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -342.021877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.021877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.678867 (E_RNA) where: Base-Base interactions energy: -253.842 where: short stacking energy: -87.567 Base-Backbone interact. energy: 1.391 local terms energy: -100.227959 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -25.581 Dist. restrs. and SS energy: 10.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -368.246954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.246954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.187163 (E_RNA) where: Base-Base interactions energy: -270.178 where: short stacking energy: -92.145 Base-Backbone interact. energy: -0.061 local terms energy: -101.304478 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -20.409 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -544.939164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.939164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.408665 (E_RNA) where: Base-Base interactions energy: -381.249 where: short stacking energy: -149.768 Base-Backbone interact. energy: -0.334 local terms energy: -163.825385 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -47.613 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: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -516.185749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.185749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.597649 (E_RNA) where: Base-Base interactions energy: -366.079 where: short stacking energy: -142.981 Base-Backbone interact. energy: -0.408 local terms energy: -151.301915 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -531.274091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.274091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.123874 (E_RNA) where: Base-Base interactions energy: -363.153 where: short stacking energy: -147.850 Base-Backbone interact. energy: -0.003 local terms energy: -168.967687 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -479.943996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.943996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.956214 (E_RNA) where: Base-Base interactions energy: -347.238 where: short stacking energy: -134.976 Base-Backbone interact. energy: -0.369 local terms energy: -134.439489 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -472.977346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.977346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.232052 (E_RNA) where: Base-Base interactions energy: -339.775 where: short stacking energy: -126.275 Base-Backbone interact. energy: -0.218 local terms energy: -134.238937 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -468.001662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.001662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.479452 (E_RNA) where: Base-Base interactions energy: -334.374 where: short stacking energy: -121.881 Base-Backbone interact. energy: 0.516 local terms energy: -134.621711 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -32.362 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: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -415.081343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.081343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.257870 (E_RNA) where: Base-Base interactions energy: -305.646 where: short stacking energy: -110.665 Base-Backbone interact. energy: -0.050 local terms energy: -110.561883 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -29.332 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: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -404.815972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.815972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.603144 (E_RNA) where: Base-Base interactions energy: -286.527 where: short stacking energy: -100.964 Base-Backbone interact. energy: 1.324 local terms energy: -123.156546 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -30.304 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -378.815712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.815712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.366936 (E_RNA) where: Base-Base interactions energy: -274.562 where: short stacking energy: -94.533 Base-Backbone interact. energy: -0.438 local terms energy: -107.367131 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -25.595 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -342.034037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.034037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.657636 (E_RNA) where: Base-Base interactions energy: -245.770 where: short stacking energy: -78.747 Base-Backbone interact. energy: -0.674 local terms energy: -100.213559 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -22.182 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. 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: -546.175803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.175803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.354776 (E_RNA) where: Base-Base interactions energy: -377.646 where: short stacking energy: -150.637 Base-Backbone interact. energy: -0.002 local terms energy: -168.707219 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -50.289 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: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -500.982585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.982585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.492858 (E_RNA) where: Base-Base interactions energy: -356.659 where: short stacking energy: -139.565 Base-Backbone interact. energy: -0.214 local terms energy: -144.619816 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -528.825515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.825515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.212313 (E_RNA) where: Base-Base interactions energy: -374.988 where: short stacking energy: -148.530 Base-Backbone interact. energy: -0.030 local terms energy: -154.194926 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -488.206773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.206773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.911250 (E_RNA) where: Base-Base interactions energy: -341.857 where: short stacking energy: -133.846 Base-Backbone interact. energy: 0.320 local terms energy: -149.375059 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -474.975390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.975390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.366690 (E_RNA) where: Base-Base interactions energy: -342.591 where: short stacking energy: -120.898 Base-Backbone interact. energy: 0.010 local terms energy: -133.785815 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -34.557 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: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -445.630988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.630988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.373578 (E_RNA) where: Base-Base interactions energy: -323.792 where: short stacking energy: -114.478 Base-Backbone interact. energy: -0.339 local terms energy: -125.105971 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -32.280 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -421.296304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.296304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.593282 (E_RNA) where: Base-Base interactions energy: -294.250 where: short stacking energy: -107.648 Base-Backbone interact. energy: 0.981 local terms energy: -130.324399 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -31.573 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -389.660635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.660635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.198573 (E_RNA) where: Base-Base interactions energy: -279.732 where: short stacking energy: -89.876 Base-Backbone interact. energy: -0.360 local terms energy: -112.106649 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -24.879 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -415.210336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.210336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.759776 (E_RNA) where: Base-Base interactions energy: -303.648 where: short stacking energy: -112.087 Base-Backbone interact. energy: -0.145 local terms energy: -113.966906 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -29.012 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -345.590554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.590554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.107716 (E_RNA) where: Base-Base interactions energy: -249.914 where: short stacking energy: -85.415 Base-Backbone interact. energy: -0.192 local terms energy: -100.001570 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -541.908197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.908197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.090406 (E_RNA) where: Base-Base interactions energy: -382.931 where: short stacking energy: -150.034 Base-Backbone interact. energy: -0.001 local terms energy: -159.158746 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -514.184042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.184042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.792328 (E_RNA) where: Base-Base interactions energy: -362.822 where: short stacking energy: -140.534 Base-Backbone interact. energy: -0.373 local terms energy: -153.229459 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.633 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -531.362364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.362364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.939088 (E_RNA) where: Base-Base interactions energy: -369.966 where: short stacking energy: -147.921 Base-Backbone interact. energy: -0.044 local terms energy: -161.928938 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -471.047949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.047949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.516948 (E_RNA) where: Base-Base interactions energy: -337.476 where: short stacking energy: -126.747 Base-Backbone interact. energy: 1.015 local terms energy: -136.185562 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -479.384108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.384108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.107524 (E_RNA) where: Base-Base interactions energy: -340.714 where: short stacking energy: -125.407 Base-Backbone interact. energy: -0.333 local terms energy: -141.061028 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 2.723 (S_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: 50 Temperature: 1.150000 Total energy: -444.423082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.423082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.404303 (E_RNA) where: Base-Base interactions energy: -313.241 where: short stacking energy: -115.585 Base-Backbone interact. energy: -0.296 local terms energy: -134.691701 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -32.225 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.825 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -358.845783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.845783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.327028 (E_RNA) where: Base-Base interactions energy: -260.035 where: short stacking energy: -94.831 Base-Backbone interact. energy: 4.528 local terms energy: -113.819849 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -22.932 Dist. restrs. and SS energy: 10.481 (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: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -411.921410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.921410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.581220 (E_RNA) where: Base-Base interactions energy: -304.056 where: short stacking energy: -115.928 Base-Backbone interact. energy: -0.131 local terms energy: -112.393684 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -402.340609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.340609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.399326 (E_RNA) where: Base-Base interactions energy: -298.781 where: short stacking energy: -116.824 Base-Backbone interact. energy: -0.206 local terms energy: -110.411892 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 7.059 (S_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: 50 Temperature: 1.350000 Total energy: -338.590624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.590624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.781067 (E_RNA) where: Base-Base interactions energy: -238.202 where: short stacking energy: -89.736 Base-Backbone interact. energy: 0.461 local terms energy: -110.039558 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -25.227 Dist. restrs. and SS energy: 9.190 (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: 51 Temperature: 0.900000 Total energy: -546.580834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.580834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.222287 (E_RNA) where: Base-Base interactions energy: -382.202 where: short stacking energy: -150.479 Base-Backbone interact. energy: -0.071 local terms energy: -164.948734 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -50.579 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: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -538.253587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.253587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.481150 (E_RNA) where: Base-Base interactions energy: -376.031 where: short stacking energy: -149.041 Base-Backbone interact. energy: -0.004 local terms energy: -162.446220 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -507.968410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.968410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.457354 (E_RNA) where: Base-Base interactions energy: -350.968 where: short stacking energy: -127.391 Base-Backbone interact. energy: -0.402 local terms energy: -157.087762 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -43.603 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: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -485.109909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.109909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.919197 (E_RNA) where: Base-Base interactions energy: -340.563 where: short stacking energy: -127.504 Base-Backbone interact. energy: -0.980 local terms energy: -146.887892 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -461.176893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.176893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.765055 (E_RNA) where: Base-Base interactions energy: -327.241 where: short stacking energy: -127.108 Base-Backbone interact. energy: -0.675 local terms energy: -135.849446 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -455.497744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.497744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.175811 (E_RNA) where: Base-Base interactions energy: -330.044 where: short stacking energy: -117.709 Base-Backbone interact. energy: -1.160 local terms energy: -126.971798 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -369.662532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.662532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.352152 (E_RNA) where: Base-Base interactions energy: -273.584 where: short stacking energy: -87.837 Base-Backbone interact. energy: 1.626 local terms energy: -99.394569 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -25.800 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -432.134235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.134235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.312098 (E_RNA) where: Base-Base interactions energy: -308.040 where: short stacking energy: -101.067 Base-Backbone interact. energy: 0.936 local terms energy: -126.242286 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 1.178 (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: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -416.598010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.598010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.268827 (E_RNA) where: Base-Base interactions energy: -293.082 where: short stacking energy: -119.879 Base-Backbone interact. energy: -0.179 local terms energy: -128.610234 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -354.055839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.055839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.462399 (E_RNA) where: Base-Base interactions energy: -251.963 where: short stacking energy: -89.759 Base-Backbone interact. energy: -0.627 local terms energy: -113.871650 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -28.484 Dist. restrs. and SS energy: 12.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -537.281850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.281850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.653562 (E_RNA) where: Base-Base interactions energy: -378.598 where: short stacking energy: -147.254 Base-Backbone interact. energy: -0.001 local terms energy: -159.507926 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -522.633841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.633841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.964094 (E_RNA) where: Base-Base interactions energy: -372.820 where: short stacking energy: -147.380 Base-Backbone interact. energy: -0.003 local terms energy: -150.140537 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -503.404361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.404361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.432128 (E_RNA) where: Base-Base interactions energy: -361.386 where: short stacking energy: -128.345 Base-Backbone interact. energy: -0.233 local terms energy: -141.812747 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -40.374 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: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -470.531829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.531829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.307905 (E_RNA) where: Base-Base interactions energy: -329.904 where: short stacking energy: -115.890 Base-Backbone interact. energy: -1.126 local terms energy: -140.277320 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -38.174 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: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -472.709802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.709802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.120439 (E_RNA) where: Base-Base interactions energy: -342.790 where: short stacking energy: -118.094 Base-Backbone interact. energy: -0.852 local terms energy: -130.478232 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -450.606561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.606561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.879205 (E_RNA) where: Base-Base interactions energy: -323.625 where: short stacking energy: -119.640 Base-Backbone interact. energy: 0.949 local terms energy: -129.203137 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -446.381298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.381298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.955263 (E_RNA) where: Base-Base interactions energy: -310.362 where: short stacking energy: -107.252 Base-Backbone interact. energy: -0.546 local terms energy: -137.047741 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -34.085 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -359.177898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.177898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.523192 (E_RNA) where: Base-Base interactions energy: -246.361 where: short stacking energy: -91.937 Base-Backbone interact. energy: 2.382 local terms energy: -122.544058 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -26.474 Dist. restrs. and SS energy: 7.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -397.260981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.260981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.387948 (E_RNA) where: Base-Base interactions energy: -293.198 where: short stacking energy: -106.666 Base-Backbone interact. energy: 0.103 local terms energy: -110.293343 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -10.450 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -27.209 Dist. restrs. and SS energy: 6.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -344.657261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.657261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.648658 (E_RNA) where: Base-Base interactions energy: -249.515 where: short stacking energy: -79.600 Base-Backbone interact. energy: 2.626 local terms energy: -108.758761 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -28.408 Dist. restrs. and SS energy: 10.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -546.603662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.603662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.813436 (E_RNA) where: Base-Base interactions energy: -381.974 where: short stacking energy: -153.847 Base-Backbone interact. energy: -0.008 local terms energy: -164.831228 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -48.316 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: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -520.748498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.748498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.149711 (E_RNA) where: Base-Base interactions energy: -353.285 where: short stacking energy: -140.963 Base-Backbone interact. energy: -0.311 local terms energy: -167.720500 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -523.331911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.331911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.394241 (E_RNA) where: Base-Base interactions energy: -362.864 where: short stacking energy: -140.013 Base-Backbone interact. energy: -0.176 local terms energy: -160.354863 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -475.619565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.619565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.439586 (E_RNA) where: Base-Base interactions energy: -337.273 where: short stacking energy: -125.558 Base-Backbone interact. energy: -0.437 local terms energy: -139.729653 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -475.888870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.888870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.150568 (E_RNA) where: Base-Base interactions energy: -343.829 where: short stacking energy: -130.330 Base-Backbone interact. energy: 2.073 local terms energy: -136.394546 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -459.072339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.072339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.229236 (E_RNA) where: Base-Base interactions energy: -328.481 where: short stacking energy: -120.084 Base-Backbone interact. energy: -0.120 local terms energy: -133.628274 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -31.893 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -431.847108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.847108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.727080 (E_RNA) where: Base-Base interactions energy: -309.596 where: short stacking energy: -104.746 Base-Backbone interact. energy: -0.561 local terms energy: -122.604755 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -424.277016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.277016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.961319 (E_RNA) where: Base-Base interactions energy: -299.904 where: short stacking energy: -111.554 Base-Backbone interact. energy: -0.384 local terms energy: -125.673417 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -33.536 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -334.391144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.391144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.009001 (E_RNA) where: Base-Base interactions energy: -232.842 where: short stacking energy: -85.254 Base-Backbone interact. energy: -0.146 local terms energy: -109.021392 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -18.993 Dist. restrs. and SS energy: 7.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -343.572962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.572962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.365936 (E_RNA) where: Base-Base interactions energy: -245.764 where: short stacking energy: -89.245 Base-Backbone interact. energy: -0.122 local terms energy: -107.480229 where: bonds (distance) C4'-P energy: -12.481 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -23.070 Dist. restrs. and SS energy: 9.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -545.895403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.895403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.433846 (E_RNA) where: Base-Base interactions energy: -379.134 where: short stacking energy: -151.927 Base-Backbone interact. energy: -0.024 local terms energy: -167.275802 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -49.381 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: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -518.736049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.736049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.066653 (E_RNA) where: Base-Base interactions energy: -365.524 where: short stacking energy: -143.070 Base-Backbone interact. energy: -0.149 local terms energy: -153.393763 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -46.824 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: 54 Temperature: 1.000000 Total energy: -535.296399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.296399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.620054 (E_RNA) where: Base-Base interactions energy: -375.089 where: short stacking energy: -150.240 Base-Backbone interact. energy: -0.003 local terms energy: -160.527550 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -49.356 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: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -476.632861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.632861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.170166 (E_RNA) where: Base-Base interactions energy: -341.924 where: short stacking energy: -132.082 Base-Backbone interact. energy: -0.963 local terms energy: -137.284015 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -455.744714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.744714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.944935 (E_RNA) where: Base-Base interactions energy: -329.440 where: short stacking energy: -124.985 Base-Backbone interact. energy: -0.210 local terms energy: -127.674096 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -32.708 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -477.797022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.797022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.602532 (E_RNA) where: Base-Base interactions energy: -338.193 where: short stacking energy: -119.725 Base-Backbone interact. energy: 2.406 local terms energy: -143.814669 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -439.296382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.296382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.910195 (E_RNA) where: Base-Base interactions energy: -313.297 where: short stacking energy: -117.294 Base-Backbone interact. energy: 1.916 local terms energy: -131.529194 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -418.327310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.327310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.809012 (E_RNA) where: Base-Base interactions energy: -309.873 where: short stacking energy: -105.955 Base-Backbone interact. energy: 0.732 local terms energy: -110.668064 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -30.990 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -348.586512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.586512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.611166 (E_RNA) where: Base-Base interactions energy: -249.816 where: short stacking energy: -85.620 Base-Backbone interact. energy: -0.073 local terms energy: -109.721923 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -22.487 Dist. restrs. and SS energy: 11.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -355.073694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.073694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.177796 (E_RNA) where: Base-Base interactions energy: -250.677 where: short stacking energy: -92.599 Base-Backbone interact. energy: -0.592 local terms energy: -107.909202 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -25.583 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -554.230041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.230041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.643770 (E_RNA) where: Base-Base interactions energy: -389.449 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.002 local terms energy: -165.421282 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -540.372011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.372011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.575584 (E_RNA) where: Base-Base interactions energy: -380.156 where: short stacking energy: -151.160 Base-Backbone interact. energy: -0.001 local terms energy: -160.419316 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -505.260278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.260278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.190667 (E_RNA) where: Base-Base interactions energy: -360.021 where: short stacking energy: -134.219 Base-Backbone interact. energy: -0.321 local terms energy: -145.848642 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -475.096148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.096148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.349691 (E_RNA) where: Base-Base interactions energy: -340.683 where: short stacking energy: -128.628 Base-Backbone interact. energy: -0.661 local terms energy: -134.005817 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -461.495672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.495672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.384296 (E_RNA) where: Base-Base interactions energy: -332.951 where: short stacking energy: -130.668 Base-Backbone interact. energy: 1.506 local terms energy: -132.103514 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -453.115420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.115420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.136491 (E_RNA) where: Base-Base interactions energy: -319.946 where: short stacking energy: -115.655 Base-Backbone interact. energy: -1.318 local terms energy: -132.872264 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -443.458110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.458110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.848260 (E_RNA) where: Base-Base interactions energy: -317.327 where: short stacking energy: -115.599 Base-Backbone interact. energy: -0.693 local terms energy: -127.829160 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -422.442409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.442409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.105096 (E_RNA) where: Base-Base interactions energy: -293.073 where: short stacking energy: -115.048 Base-Backbone interact. energy: -1.415 local terms energy: -131.616816 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -28.315 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -360.575108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.575108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.201280 (E_RNA) where: Base-Base interactions energy: -259.002 where: short stacking energy: -89.421 Base-Backbone interact. energy: -0.350 local terms energy: -107.849760 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 6.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -363.064285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.064285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.270216 (E_RNA) where: Base-Base interactions energy: -260.765 where: short stacking energy: -92.645 Base-Backbone interact. energy: -0.005 local terms energy: -106.499616 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -27.968 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -548.993633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.993633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.276112 (E_RNA) where: Base-Base interactions energy: -382.859 where: short stacking energy: -151.578 Base-Backbone interact. energy: -0.001 local terms energy: -166.416475 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -541.712252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.712252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.827855 (E_RNA) where: Base-Base interactions energy: -381.823 where: short stacking energy: -153.613 Base-Backbone interact. energy: -0.001 local terms energy: -160.004221 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -512.095031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.095031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.564915 (E_RNA) where: Base-Base interactions energy: -363.506 where: short stacking energy: -143.114 Base-Backbone interact. energy: 0.142 local terms energy: -149.201399 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -44.521 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: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -483.481981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.481981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.427959 (E_RNA) where: Base-Base interactions energy: -350.716 where: short stacking energy: -134.241 Base-Backbone interact. energy: -0.631 local terms energy: -134.081173 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -454.259753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.259753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.121382 (E_RNA) where: Base-Base interactions energy: -324.114 where: short stacking energy: -119.294 Base-Backbone interact. energy: -0.578 local terms energy: -131.429311 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -460.060771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.060771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.763367 (E_RNA) where: Base-Base interactions energy: -324.714 where: short stacking energy: -118.580 Base-Backbone interact. energy: 0.128 local terms energy: -138.177634 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -434.056689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.056689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.469412 (E_RNA) where: Base-Base interactions energy: -304.997 where: short stacking energy: -107.068 Base-Backbone interact. energy: -2.068 local terms energy: -128.404747 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -36.857 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: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -447.808283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.808283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.983856 (E_RNA) where: Base-Base interactions energy: -320.610 where: short stacking energy: -117.338 Base-Backbone interact. energy: 0.066 local terms energy: -129.439464 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -396.622890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.622890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.009047 (E_RNA) where: Base-Base interactions energy: -274.377 where: short stacking energy: -101.122 Base-Backbone interact. energy: -0.080 local terms energy: -127.551523 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -30.662 Dist. restrs. and SS energy: 5.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -359.285875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.285875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.231993 (E_RNA) where: Base-Base interactions energy: -264.852 where: short stacking energy: -91.440 Base-Backbone interact. energy: -1.479 local terms energy: -94.900893 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -27.187 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -545.862347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.862347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.026757 (E_RNA) where: Base-Base interactions energy: -386.612 where: short stacking energy: -154.238 Base-Backbone interact. energy: -0.010 local terms energy: -159.405190 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -51.632 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: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -528.871260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.871260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.159880 (E_RNA) where: Base-Base interactions energy: -364.508 where: short stacking energy: -142.255 Base-Backbone interact. energy: -0.003 local terms energy: -164.649304 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -48.829 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: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -508.476313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.476313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.766819 (E_RNA) where: Base-Base interactions energy: -365.365 where: short stacking energy: -135.504 Base-Backbone interact. energy: -0.195 local terms energy: -143.206178 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -40.785 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: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -493.085477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.085477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.897222 (E_RNA) where: Base-Base interactions energy: -352.737 where: short stacking energy: -127.858 Base-Backbone interact. energy: -1.473 local terms energy: -139.687454 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -37.252 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: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -475.786139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.786139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.399840 (E_RNA) where: Base-Base interactions energy: -345.683 where: short stacking energy: -121.771 Base-Backbone interact. energy: 3.496 local terms energy: -134.213566 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -465.741731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.741731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.955941 (E_RNA) where: Base-Base interactions energy: -330.067 where: short stacking energy: -129.220 Base-Backbone interact. energy: -0.673 local terms energy: -139.215747 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 4.214 (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: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -454.506325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.506325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.841069 (E_RNA) where: Base-Base interactions energy: -321.855 where: short stacking energy: -116.334 Base-Backbone interact. energy: -0.377 local terms energy: -133.564946 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -444.004092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.004092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.658346 (E_RNA) where: Base-Base interactions energy: -311.309 where: short stacking energy: -111.865 Base-Backbone interact. energy: 2.926 local terms energy: -138.275944 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -384.572397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.572397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.646725 (E_RNA) where: Base-Base interactions energy: -286.165 where: short stacking energy: -94.673 Base-Backbone interact. energy: 0.097 local terms energy: -103.578376 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -28.243 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -350.663883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.663883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.003409 (E_RNA) where: Base-Base interactions energy: -253.306 where: short stacking energy: -97.444 Base-Backbone interact. energy: -0.642 local terms energy: -106.055360 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -25.222 Dist. restrs. and SS energy: 9.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -542.457824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.457824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.930409 (E_RNA) where: Base-Base interactions energy: -378.461 where: short stacking energy: -148.988 Base-Backbone interact. energy: -0.009 local terms energy: -164.460597 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -531.432374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.432374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.653896 (E_RNA) where: Base-Base interactions energy: -382.652 where: short stacking energy: -140.932 Base-Backbone interact. energy: -0.185 local terms energy: -148.817232 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -47.243 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: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -505.118279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.118279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.829552 (E_RNA) where: Base-Base interactions energy: -365.605 where: short stacking energy: -144.506 Base-Backbone interact. energy: -0.192 local terms energy: -140.588501 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -45.156 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -490.429380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.429380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.876091 (E_RNA) where: Base-Base interactions energy: -361.948 where: short stacking energy: -139.887 Base-Backbone interact. energy: 0.370 local terms energy: -129.298490 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -37.977 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: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -462.652100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.652100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.216999 (E_RNA) where: Base-Base interactions energy: -332.422 where: short stacking energy: -126.654 Base-Backbone interact. energy: -0.312 local terms energy: -131.482520 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -31.670 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -457.156042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.156042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.276231 (E_RNA) where: Base-Base interactions energy: -327.013 where: short stacking energy: -117.039 Base-Backbone interact. energy: 3.288 local terms energy: -134.551597 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -33.671 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: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -430.766648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.766648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.556322 (E_RNA) where: Base-Base interactions energy: -321.792 where: short stacking energy: -114.737 Base-Backbone interact. energy: -0.134 local terms energy: -113.630133 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -445.161278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.161278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.043464 (E_RNA) where: Base-Base interactions energy: -319.132 where: short stacking energy: -113.810 Base-Backbone interact. energy: 0.472 local terms energy: -128.383607 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -393.960250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.960250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.887272 (E_RNA) where: Base-Base interactions energy: -286.057 where: short stacking energy: -111.036 Base-Backbone interact. energy: 0.094 local terms energy: -111.924811 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -29.903 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -334.509211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.509211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.297548 (E_RNA) where: Base-Base interactions energy: -226.985 where: short stacking energy: -80.037 Base-Backbone interact. energy: -0.690 local terms energy: -112.622874 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -22.015 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -543.351112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.351112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.549397 (E_RNA) where: Base-Base interactions energy: -387.717 where: short stacking energy: -155.228 Base-Backbone interact. energy: -0.007 local terms energy: -155.825127 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -527.190060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.190060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.499445 (E_RNA) where: Base-Base interactions energy: -368.433 where: short stacking energy: -145.094 Base-Backbone interact. energy: -0.623 local terms energy: -158.443279 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -511.358085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.358085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.536730 (E_RNA) where: Base-Base interactions energy: -359.599 where: short stacking energy: -134.151 Base-Backbone interact. energy: -0.269 local terms energy: -151.668060 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -44.603 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: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -467.509305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.509305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.352634 (E_RNA) where: Base-Base interactions energy: -340.253 where: short stacking energy: -124.270 Base-Backbone interact. energy: -0.171 local terms energy: -127.929374 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -33.104 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: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -487.406431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.406431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.617439 (E_RNA) where: Base-Base interactions energy: -347.270 where: short stacking energy: -131.598 Base-Backbone interact. energy: 0.446 local terms energy: -141.793628 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -453.163429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.163429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.462758 (E_RNA) where: Base-Base interactions energy: -317.628 where: short stacking energy: -112.746 Base-Backbone interact. energy: -1.093 local terms energy: -136.741505 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -469.684633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.684633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.356742 (E_RNA) where: Base-Base interactions energy: -344.737 where: short stacking energy: -123.818 Base-Backbone interact. energy: -0.382 local terms energy: -127.238033 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -428.908770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.908770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.048568 (E_RNA) where: Base-Base interactions energy: -305.156 where: short stacking energy: -118.070 Base-Backbone interact. energy: -0.043 local terms energy: -124.849842 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -373.541372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.541372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.729662 (E_RNA) where: Base-Base interactions energy: -265.290 where: short stacking energy: -97.211 Base-Backbone interact. energy: -0.150 local terms energy: -116.290059 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: 8.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -328.770142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.770142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.178124 (E_RNA) where: Base-Base interactions energy: -250.861 where: short stacking energy: -96.198 Base-Backbone interact. energy: -0.279 local terms energy: -95.037920 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: 17.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -545.998842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.998842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.080465 (E_RNA) where: Base-Base interactions energy: -387.695 where: short stacking energy: -147.695 Base-Backbone interact. energy: -0.077 local terms energy: -158.308826 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -530.096414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.096414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.327710 (E_RNA) where: Base-Base interactions energy: -371.711 where: short stacking energy: -141.694 Base-Backbone interact. energy: -0.030 local terms energy: -158.586855 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -513.236600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.236600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.505353 (E_RNA) where: Base-Base interactions energy: -358.361 where: short stacking energy: -136.385 Base-Backbone interact. energy: -0.597 local terms energy: -156.209827 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 0.269 (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: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -470.279569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.279569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.943654 (E_RNA) where: Base-Base interactions energy: -330.712 where: short stacking energy: -118.869 Base-Backbone interact. energy: -0.228 local terms energy: -140.002830 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -35.279 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: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -455.531840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.531840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.945373 (E_RNA) where: Base-Base interactions energy: -328.974 where: short stacking energy: -118.083 Base-Backbone interact. energy: 0.960 local terms energy: -127.930725 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -470.730593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.730593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.216058 (E_RNA) where: Base-Base interactions energy: -341.303 where: short stacking energy: -126.899 Base-Backbone interact. energy: 0.282 local terms energy: -130.195164 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -39.269 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: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -459.953821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.953821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.955086 (E_RNA) where: Base-Base interactions energy: -333.111 where: short stacking energy: -126.447 Base-Backbone interact. energy: -0.589 local terms energy: -128.255617 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -453.819352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.819352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.399046 (E_RNA) where: Base-Base interactions energy: -322.921 where: short stacking energy: -120.595 Base-Backbone interact. energy: 0.908 local terms energy: -132.386707 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -37.424 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: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -388.569394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.569394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.438723 (E_RNA) where: Base-Base interactions energy: -284.908 where: short stacking energy: -107.459 Base-Backbone interact. energy: -0.020 local terms energy: -110.726339 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 6.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -347.195412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.195412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.685900 (E_RNA) where: Base-Base interactions energy: -247.938 where: short stacking energy: -82.048 Base-Backbone interact. energy: 1.748 local terms energy: -104.496336 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -21.969 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -544.656327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.656327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.884538 (E_RNA) where: Base-Base interactions energy: -379.496 where: short stacking energy: -150.285 Base-Backbone interact. energy: -0.002 local terms energy: -165.386715 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -535.753326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.753326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.030912 (E_RNA) where: Base-Base interactions energy: -372.826 where: short stacking energy: -147.300 Base-Backbone interact. energy: -0.012 local terms energy: -163.192904 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -511.149140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.149140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.613189 (E_RNA) where: Base-Base interactions energy: -358.369 where: short stacking energy: -132.431 Base-Backbone interact. energy: -0.550 local terms energy: -152.694232 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -43.561 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: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -449.967314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.967314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.087462 (E_RNA) where: Base-Base interactions energy: -316.529 where: short stacking energy: -113.202 Base-Backbone interact. energy: 1.243 local terms energy: -137.801070 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -474.590617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.590617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.964463 (E_RNA) where: Base-Base interactions energy: -341.964 where: short stacking energy: -125.953 Base-Backbone interact. energy: -0.780 local terms energy: -133.220734 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -444.901125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.901125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.000774 (E_RNA) where: Base-Base interactions energy: -309.148 where: short stacking energy: -115.492 Base-Backbone interact. energy: -0.548 local terms energy: -138.305198 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 3.100 (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: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -465.101914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.101914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.131174 (E_RNA) where: Base-Base interactions energy: -342.423 where: short stacking energy: -125.747 Base-Backbone interact. energy: 1.169 local terms energy: -124.876689 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -36.639 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: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -382.094467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.094467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.232302 (E_RNA) where: Base-Base interactions energy: -277.524 where: short stacking energy: -101.171 Base-Backbone interact. energy: -1.088 local terms energy: -107.620249 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -27.705 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -434.842066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.842066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.312683 (E_RNA) where: Base-Base interactions energy: -329.036 where: short stacking energy: -112.092 Base-Backbone interact. energy: -0.577 local terms energy: -107.700341 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -37.702 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: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -345.587678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.587678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.319480 (E_RNA) where: Base-Base interactions energy: -251.055 where: short stacking energy: -96.514 Base-Backbone interact. energy: -0.440 local terms energy: -108.825199 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -25.758 Dist. restrs. and SS energy: 14.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -550.205674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.205674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.684455 (E_RNA) where: Base-Base interactions energy: -377.192 where: short stacking energy: -155.896 Base-Backbone interact. energy: -0.003 local terms energy: -173.489006 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -52.784 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: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -535.261929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.261929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.781813 (E_RNA) where: Base-Base interactions energy: -375.054 where: short stacking energy: -149.356 Base-Backbone interact. energy: -0.002 local terms energy: -160.726392 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -509.101071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.101071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.328627 (E_RNA) where: Base-Base interactions energy: -359.218 where: short stacking energy: -136.197 Base-Backbone interact. energy: -0.346 local terms energy: -150.858083 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -459.807390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.807390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.713102 (E_RNA) where: Base-Base interactions energy: -331.041 where: short stacking energy: -120.418 Base-Backbone interact. energy: 1.570 local terms energy: -132.242895 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -472.706312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.706312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.898858 (E_RNA) where: Base-Base interactions energy: -331.128 where: short stacking energy: -122.537 Base-Backbone interact. energy: -0.478 local terms energy: -143.292723 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -458.773367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.773367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.038624 (E_RNA) where: Base-Base interactions energy: -331.485 where: short stacking energy: -111.508 Base-Backbone interact. energy: 1.547 local terms energy: -129.100514 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -31.508 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: 62 Temperature: 1.200000 Total energy: -458.289081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.289081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.491353 (E_RNA) where: Base-Base interactions energy: -331.361 where: short stacking energy: -115.505 Base-Backbone interact. energy: 3.264 local terms energy: -130.394387 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -35.416 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -372.054239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.054239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.317726 (E_RNA) where: Base-Base interactions energy: -255.201 where: short stacking energy: -90.163 Base-Backbone interact. energy: -0.288 local terms energy: -123.829075 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -30.090 Dist. restrs. and SS energy: 7.263 (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: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -438.278062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.278062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.369866 (E_RNA) where: Base-Base interactions energy: -301.034 where: short stacking energy: -109.415 Base-Backbone interact. energy: 0.916 local terms energy: -139.251795 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -329.816523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.816523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.165031 (E_RNA) where: Base-Base interactions energy: -243.200 where: short stacking energy: -89.707 Base-Backbone interact. energy: 0.425 local terms energy: -93.389971 where: bonds (distance) C4'-P energy: -11.449 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -18.647 Dist. restrs. and SS energy: 6.349 (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: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -537.276253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.276253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.442826 (E_RNA) where: Base-Base interactions energy: -378.895 where: short stacking energy: -153.199 Base-Backbone interact. energy: -0.004 local terms energy: -158.543739 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -47.848 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: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -531.629164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.629164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.859093 (E_RNA) where: Base-Base interactions energy: -371.018 where: short stacking energy: -143.960 Base-Backbone interact. energy: -0.000 local terms energy: -160.840907 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -513.184022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.184022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.511433 (E_RNA) where: Base-Base interactions energy: -359.232 where: short stacking energy: -132.206 Base-Backbone interact. energy: -0.198 local terms energy: -154.238224 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -468.828392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.828392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.219443 (E_RNA) where: Base-Base interactions energy: -334.075 where: short stacking energy: -122.083 Base-Backbone interact. energy: 2.713 local terms energy: -137.857636 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -466.048455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.048455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.154122 (E_RNA) where: Base-Base interactions energy: -334.815 where: short stacking energy: -122.991 Base-Backbone interact. energy: -0.360 local terms energy: -132.979012 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 2.106 (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: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -455.099041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.099041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.207982 (E_RNA) where: Base-Base interactions energy: -329.249 where: short stacking energy: -116.571 Base-Backbone interact. energy: -0.661 local terms energy: -126.762196 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -443.896039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.896039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.360551 (E_RNA) where: Base-Base interactions energy: -323.371 where: short stacking energy: -112.437 Base-Backbone interact. energy: 0.082 local terms energy: -123.071956 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -447.257173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.257173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.906688 (E_RNA) where: Base-Base interactions energy: -319.624 where: short stacking energy: -122.367 Base-Backbone interact. energy: -1.094 local terms energy: -129.189428 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -389.784419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.784419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.358238 (E_RNA) where: Base-Base interactions energy: -267.496 where: short stacking energy: -98.379 Base-Backbone interact. energy: -0.929 local terms energy: -130.933363 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -32.881 Dist. restrs. and SS energy: 9.574 (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: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -328.295067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.295067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.590274 (E_RNA) where: Base-Base interactions energy: -234.703 where: short stacking energy: -85.892 Base-Backbone interact. energy: -0.209 local terms energy: -102.678411 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 9.295 (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: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -535.223026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.223026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.720547 (E_RNA) where: Base-Base interactions energy: -375.037 where: short stacking energy: -150.412 Base-Backbone interact. energy: -0.000 local terms energy: -160.683157 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -48.952 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: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -540.269491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.269491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.447571 (E_RNA) where: Base-Base interactions energy: -378.375 where: short stacking energy: -152.261 Base-Backbone interact. energy: -0.002 local terms energy: -162.070456 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -49.746 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: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -513.323459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.323459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.888389 (E_RNA) where: Base-Base interactions energy: -363.241 where: short stacking energy: -140.104 Base-Backbone interact. energy: -0.308 local terms energy: -150.340336 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -43.055 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -475.724825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.724825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.888520 (E_RNA) where: Base-Base interactions energy: -336.885 where: short stacking energy: -124.894 Base-Backbone interact. energy: -1.207 local terms energy: -137.796323 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -30.190 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -469.196242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.196242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.432929 (E_RNA) where: Base-Base interactions energy: -321.262 where: short stacking energy: -123.355 Base-Backbone interact. energy: 0.360 local terms energy: -151.530360 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -469.299281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.299281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.349745 (E_RNA) where: Base-Base interactions energy: -331.194 where: short stacking energy: -123.444 Base-Backbone interact. energy: -0.546 local terms energy: -138.609824 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -439.076891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.076891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.030602 (E_RNA) where: Base-Base interactions energy: -323.436 where: short stacking energy: -121.888 Base-Backbone interact. energy: 5.002 local terms energy: -121.596177 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -452.587213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.587213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.922475 (E_RNA) where: Base-Base interactions energy: -328.401 where: short stacking energy: -114.251 Base-Backbone interact. energy: -2.427 local terms energy: -122.094668 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -34.686 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: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -395.955032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.955032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.173818 (E_RNA) where: Base-Base interactions energy: -276.529 where: short stacking energy: -104.785 Base-Backbone interact. energy: -0.048 local terms energy: -128.597121 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -33.246 Dist. restrs. and SS energy: 9.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -281.709879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.709879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.851994 (E_RNA) where: Base-Base interactions energy: -212.433 where: short stacking energy: -77.537 Base-Backbone interact. energy: -0.347 local terms energy: -79.072114 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -6.923 tors. eta vs tors. theta energy: -16.791 Dist. restrs. and SS energy: 10.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -532.446779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.446779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.681445 (E_RNA) where: Base-Base interactions energy: -373.665 where: short stacking energy: -149.816 Base-Backbone interact. energy: 2.148 local terms energy: -161.164665 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -45.352 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -523.357471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.357471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.633969 (E_RNA) where: Base-Base interactions energy: -368.134 where: short stacking energy: -141.939 Base-Backbone interact. energy: -0.409 local terms energy: -155.906177 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -534.438558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.438558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.078776 (E_RNA) where: Base-Base interactions energy: -362.356 where: short stacking energy: -143.152 Base-Backbone interact. energy: -0.002 local terms energy: -172.720767 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -50.543 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: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -469.438477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.438477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.189810 (E_RNA) where: Base-Base interactions energy: -341.149 where: short stacking energy: -125.334 Base-Backbone interact. energy: 1.173 local terms energy: -130.213841 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -467.884917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.884917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.067115 (E_RNA) where: Base-Base interactions energy: -338.801 where: short stacking energy: -127.584 Base-Backbone interact. energy: 2.834 local terms energy: -133.100283 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -456.126340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.126340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.921102 (E_RNA) where: Base-Base interactions energy: -327.653 where: short stacking energy: -122.101 Base-Backbone interact. energy: -0.494 local terms energy: -128.774909 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -471.166927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.166927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.885695 (E_RNA) where: Base-Base interactions energy: -332.875 where: short stacking energy: -118.662 Base-Backbone interact. energy: -0.024 local terms energy: -140.986955 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -423.374263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.374263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.995947 (E_RNA) where: Base-Base interactions energy: -288.810 where: short stacking energy: -98.601 Base-Backbone interact. energy: -1.446 local terms energy: -133.739548 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -34.851 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: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -399.753578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.753578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.894057 (E_RNA) where: Base-Base interactions energy: -277.476 where: short stacking energy: -102.123 Base-Backbone interact. energy: 0.877 local terms energy: -127.294333 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -305.671910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.671910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.936973 (E_RNA) where: Base-Base interactions energy: -218.752 where: short stacking energy: -75.636 Base-Backbone interact. energy: -1.802 local terms energy: -95.867041 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -19.011 Dist. restrs. and SS energy: 10.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -542.660493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.660493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.775856 (E_RNA) where: Base-Base interactions energy: -383.638 where: short stacking energy: -149.458 Base-Backbone interact. energy: -0.008 local terms energy: -159.129262 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -516.645832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.645832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.916220 (E_RNA) where: Base-Base interactions energy: -366.355 where: short stacking energy: -137.036 Base-Backbone interact. energy: -0.272 local terms energy: -150.406413 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: 0.270 (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: 66 Temperature: 1.000000 Total energy: -530.957719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.957719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.050318 (E_RNA) where: Base-Base interactions energy: -374.226 where: short stacking energy: -152.742 Base-Backbone interact. energy: -0.046 local terms energy: -156.778939 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -50.193 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: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -473.630870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.630870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.861684 (E_RNA) where: Base-Base interactions energy: -333.089 where: short stacking energy: -125.889 Base-Backbone interact. energy: -0.439 local terms energy: -141.333427 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -470.927827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.927827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.295123 (E_RNA) where: Base-Base interactions energy: -332.267 where: short stacking energy: -128.835 Base-Backbone interact. energy: 0.640 local terms energy: -141.667570 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -452.073844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.073844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.603150 (E_RNA) where: Base-Base interactions energy: -320.272 where: short stacking energy: -109.661 Base-Backbone interact. energy: -0.955 local terms energy: -131.375807 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -459.673021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.673021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.160158 (E_RNA) where: Base-Base interactions energy: -329.199 where: short stacking energy: -122.492 Base-Backbone interact. energy: -0.125 local terms energy: -130.837026 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -448.124154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.124154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.698611 (E_RNA) where: Base-Base interactions energy: -322.497 where: short stacking energy: -105.945 Base-Backbone interact. energy: 1.174 local terms energy: -127.375403 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -36.196 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: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -370.994093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.994093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.912592 (E_RNA) where: Base-Base interactions energy: -250.895 where: short stacking energy: -83.563 Base-Backbone interact. energy: -0.681 local terms energy: -128.337034 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -26.654 Dist. restrs. and SS energy: 8.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -320.384972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.384972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.139630 (E_RNA) where: Base-Base interactions energy: -222.889 where: short stacking energy: -78.618 Base-Backbone interact. energy: -0.305 local terms energy: -113.946008 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -20.313 Dist. restrs. and SS energy: 16.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -539.349035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.349035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.555257 (E_RNA) where: Base-Base interactions energy: -374.778 where: short stacking energy: -151.406 Base-Backbone interact. energy: -0.010 local terms energy: -164.766731 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -48.950 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: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -522.439133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.439133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.624240 (E_RNA) where: Base-Base interactions energy: -374.046 where: short stacking energy: -143.655 Base-Backbone interact. energy: -0.442 local terms energy: -148.136573 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -517.421735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.421735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.688666 (E_RNA) where: Base-Base interactions energy: -371.497 where: short stacking energy: -145.385 Base-Backbone interact. energy: -0.004 local terms energy: -146.187973 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -476.306351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.306351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.170337 (E_RNA) where: Base-Base interactions energy: -343.638 where: short stacking energy: -126.759 Base-Backbone interact. energy: -0.156 local terms energy: -133.377075 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -484.757360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.757360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.335739 (E_RNA) where: Base-Base interactions energy: -340.819 where: short stacking energy: -128.010 Base-Backbone interact. energy: 3.505 local terms energy: -148.021313 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -40.939 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: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -458.944092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.944092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.444070 (E_RNA) where: Base-Base interactions energy: -335.925 where: short stacking energy: -126.309 Base-Backbone interact. energy: 0.343 local terms energy: -123.862953 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -451.356243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.356243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.197615 (E_RNA) where: Base-Base interactions energy: -321.608 where: short stacking energy: -126.846 Base-Backbone interact. energy: -1.059 local terms energy: -130.530692 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -461.662508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.662508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.639686 (E_RNA) where: Base-Base interactions energy: -329.481 where: short stacking energy: -112.518 Base-Backbone interact. energy: -0.608 local terms energy: -132.550445 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -30.696 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -427.218912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.218912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.041029 (E_RNA) where: Base-Base interactions energy: -309.985 where: short stacking energy: -112.717 Base-Backbone interact. energy: 5.293 local terms energy: -126.348852 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -399.359271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.359271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.586261 (E_RNA) where: Base-Base interactions energy: -284.166 where: short stacking energy: -96.771 Base-Backbone interact. energy: -0.101 local terms energy: -120.319778 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -537.268167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.268167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.577054 (E_RNA) where: Base-Base interactions energy: -383.651 where: short stacking energy: -147.649 Base-Backbone interact. energy: -0.006 local terms energy: -153.920061 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -517.415811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.415811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.688236 (E_RNA) where: Base-Base interactions energy: -360.902 where: short stacking energy: -139.299 Base-Backbone interact. energy: -0.601 local terms energy: -156.185361 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -526.897814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.897814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.371961 (E_RNA) where: Base-Base interactions energy: -370.685 where: short stacking energy: -146.543 Base-Backbone interact. energy: -0.578 local terms energy: -156.109159 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -46.907 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: 68 Temperature: 1.050000 Total energy: -472.748969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.748969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.766790 (E_RNA) where: Base-Base interactions energy: -326.882 where: short stacking energy: -122.935 Base-Backbone interact. energy: 1.082 local terms energy: -148.966535 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -477.290857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.290857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.678330 (E_RNA) where: Base-Base interactions energy: -337.368 where: short stacking energy: -130.766 Base-Backbone interact. energy: 1.058 local terms energy: -141.368787 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -39.135 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: 68 Temperature: 1.150000 Total energy: -455.612413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.612413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.909508 (E_RNA) where: Base-Base interactions energy: -331.356 where: short stacking energy: -121.385 Base-Backbone interact. energy: -0.175 local terms energy: -127.378002 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -458.856527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.856527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.544055 (E_RNA) where: Base-Base interactions energy: -319.958 where: short stacking energy: -117.529 Base-Backbone interact. energy: -0.866 local terms energy: -140.720265 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -451.522134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.522134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.790624 (E_RNA) where: Base-Base interactions energy: -315.617 where: short stacking energy: -119.064 Base-Backbone interact. energy: 1.242 local terms energy: -141.496056 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 4.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -415.223696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.223696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.257977 (E_RNA) where: Base-Base interactions energy: -298.258 where: short stacking energy: -111.958 Base-Backbone interact. energy: 2.018 local terms energy: -120.017802 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -31.735 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: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -411.355889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.355889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.505931 (E_RNA) where: Base-Base interactions energy: -292.036 where: short stacking energy: -105.379 Base-Backbone interact. energy: 2.552 local terms energy: -129.020983 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -535.807126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.807126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.034070 (E_RNA) where: Base-Base interactions energy: -385.687 where: short stacking energy: -152.595 Base-Backbone interact. energy: -0.002 local terms energy: -150.352411 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -534.938072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.938072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.176442 (E_RNA) where: Base-Base interactions energy: -371.617 where: short stacking energy: -146.978 Base-Backbone interact. energy: -0.002 local terms energy: -163.557575 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -49.753 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: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -503.226755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.226755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.566273 (E_RNA) where: Base-Base interactions energy: -358.199 where: short stacking energy: -135.309 Base-Backbone interact. energy: -0.740 local terms energy: -144.626608 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -43.960 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: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -470.014520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.014520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.001981 (E_RNA) where: Base-Base interactions energy: -337.132 where: short stacking energy: -133.680 Base-Backbone interact. energy: 1.391 local terms energy: -136.260952 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -466.867935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.867935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.355428 (E_RNA) where: Base-Base interactions energy: -326.613 where: short stacking energy: -124.940 Base-Backbone interact. energy: 0.980 local terms energy: -141.722609 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -37.851 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: 69 Temperature: 1.150000 Total energy: -455.900419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.900419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.107733 (E_RNA) where: Base-Base interactions energy: -331.351 where: short stacking energy: -123.183 Base-Backbone interact. energy: 0.023 local terms energy: -125.779453 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -462.641587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.641587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.501720 (E_RNA) where: Base-Base interactions energy: -336.075 where: short stacking energy: -123.639 Base-Backbone interact. energy: 3.197 local terms energy: -130.623396 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -437.524339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.524339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.999151 (E_RNA) where: Base-Base interactions energy: -312.500 where: short stacking energy: -112.684 Base-Backbone interact. energy: -0.280 local terms energy: -126.218571 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -406.935284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.935284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.658570 (E_RNA) where: Base-Base interactions energy: -289.057 where: short stacking energy: -101.524 Base-Backbone interact. energy: 1.121 local terms energy: -120.722743 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -28.182 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: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -402.307621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.307621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.143860 (E_RNA) where: Base-Base interactions energy: -288.089 where: short stacking energy: -107.696 Base-Backbone interact. energy: 4.312 local terms energy: -120.367026 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -543.927490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.927490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.203631 (E_RNA) where: Base-Base interactions energy: -381.755 where: short stacking energy: -156.910 Base-Backbone interact. energy: -0.239 local terms energy: -162.209797 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -51.896 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: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -539.688975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.688975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.793050 (E_RNA) where: Base-Base interactions energy: -379.933 where: short stacking energy: -147.126 Base-Backbone interact. energy: -0.001 local terms energy: -159.858325 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -47.689 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: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -508.293456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.293456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.521957 (E_RNA) where: Base-Base interactions energy: -359.944 where: short stacking energy: -139.371 Base-Backbone interact. energy: -0.817 local terms energy: -148.506491 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -464.227150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.227150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.405114 (E_RNA) where: Base-Base interactions energy: -320.165 where: short stacking energy: -123.003 Base-Backbone interact. energy: -1.789 local terms energy: -145.451436 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -36.362 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: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -467.427686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.427686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.753799 (E_RNA) where: Base-Base interactions energy: -336.451 where: short stacking energy: -122.362 Base-Backbone interact. energy: 0.642 local terms energy: -132.945084 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -461.687542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.687542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.644372 (E_RNA) where: Base-Base interactions energy: -317.675 where: short stacking energy: -121.020 Base-Backbone interact. energy: -1.005 local terms energy: -143.963832 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -448.929131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.929131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.543293 (E_RNA) where: Base-Base interactions energy: -324.130 where: short stacking energy: -120.871 Base-Backbone interact. energy: 0.125 local terms energy: -127.538315 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -452.538570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.538570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.073151 (E_RNA) where: Base-Base interactions energy: -322.241 where: short stacking energy: -117.563 Base-Backbone interact. energy: 1.282 local terms energy: -132.114608 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -32.673 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: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -423.402166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.402166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.379401 (E_RNA) where: Base-Base interactions energy: -298.107 where: short stacking energy: -115.054 Base-Backbone interact. energy: -0.051 local terms energy: -131.221814 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -414.986438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.986438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.069147 (E_RNA) where: Base-Base interactions energy: -295.959 where: short stacking energy: -110.861 Base-Backbone interact. energy: 0.166 local terms energy: -121.276944 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -548.596774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.596774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.644928 (E_RNA) where: Base-Base interactions energy: -389.546 where: short stacking energy: -153.543 Base-Backbone interact. energy: -0.002 local terms energy: -159.096922 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -535.015582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.015582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.390012 (E_RNA) where: Base-Base interactions energy: -381.077 where: short stacking energy: -151.038 Base-Backbone interact. energy: -0.001 local terms energy: -154.312724 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -506.917370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.917370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.286445 (E_RNA) where: Base-Base interactions energy: -360.742 where: short stacking energy: -135.096 Base-Backbone interact. energy: -0.428 local terms energy: -146.116404 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -43.356 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -466.816476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.816476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.003280 (E_RNA) where: Base-Base interactions energy: -335.468 where: short stacking energy: -127.759 Base-Backbone interact. energy: 1.419 local terms energy: -135.954468 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -36.114 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: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -459.336244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.336244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.379301 (E_RNA) where: Base-Base interactions energy: -322.686 where: short stacking energy: -117.782 Base-Backbone interact. energy: 0.486 local terms energy: -139.180098 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -460.835600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.835600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.934037 (E_RNA) where: Base-Base interactions energy: -331.331 where: short stacking energy: -127.505 Base-Backbone interact. energy: 0.645 local terms energy: -134.247695 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -34.843 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: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -424.332027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.332027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.817474 (E_RNA) where: Base-Base interactions energy: -298.134 where: short stacking energy: -105.670 Base-Backbone interact. energy: -1.277 local terms energy: -127.406504 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -30.494 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: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -423.912301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.912301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.990178 (E_RNA) where: Base-Base interactions energy: -312.929 where: short stacking energy: -109.237 Base-Backbone interact. energy: 1.848 local terms energy: -114.909244 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -31.619 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -425.248727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.248727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.662754 (E_RNA) where: Base-Base interactions energy: -306.549 where: short stacking energy: -108.994 Base-Backbone interact. energy: -0.027 local terms energy: -123.087024 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -32.531 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -411.718408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.718408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.645501 (E_RNA) where: Base-Base interactions energy: -283.460 where: short stacking energy: -115.934 Base-Backbone interact. energy: -0.046 local terms energy: -132.139425 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -539.251256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.251256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.892368 (E_RNA) where: Base-Base interactions energy: -376.382 where: short stacking energy: -147.053 Base-Backbone interact. energy: -0.004 local terms energy: -163.506875 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -50.162 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: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -535.921552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.921552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.243489 (E_RNA) where: Base-Base interactions energy: -375.387 where: short stacking energy: -150.377 Base-Backbone interact. energy: -0.002 local terms energy: -160.854764 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -517.119677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.119677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.282221 (E_RNA) where: Base-Base interactions energy: -367.792 where: short stacking energy: -130.921 Base-Backbone interact. energy: -0.213 local terms energy: -149.276559 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -477.414489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.414489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.241546 (E_RNA) where: Base-Base interactions energy: -338.514 where: short stacking energy: -125.058 Base-Backbone interact. energy: -1.563 local terms energy: -143.164452 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -483.515134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.515134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.952030 (E_RNA) where: Base-Base interactions energy: -337.619 where: short stacking energy: -122.850 Base-Backbone interact. energy: 0.329 local terms energy: -146.662170 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -458.085737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.085737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.129439 (E_RNA) where: Base-Base interactions energy: -327.308 where: short stacking energy: -125.531 Base-Backbone interact. energy: -0.948 local terms energy: -131.873930 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -427.544893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.544893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.427029 (E_RNA) where: Base-Base interactions energy: -308.397 where: short stacking energy: -108.421 Base-Backbone interact. energy: -0.114 local terms energy: -120.915732 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -29.085 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -426.222011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.222011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.335493 (E_RNA) where: Base-Base interactions energy: -304.817 where: short stacking energy: -115.181 Base-Backbone interact. energy: 1.059 local terms energy: -124.705408 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -31.778 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -413.649899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.649899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.394621 (E_RNA) where: Base-Base interactions energy: -298.016 where: short stacking energy: -101.943 Base-Backbone interact. energy: 0.133 local terms energy: -119.511646 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -412.089040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.089040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.995202 (E_RNA) where: Base-Base interactions energy: -287.745 where: short stacking energy: -108.689 Base-Backbone interact. energy: 0.038 local terms energy: -126.288392 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -28.871 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -544.635526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.635526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.823993 (E_RNA) where: Base-Base interactions energy: -381.358 where: short stacking energy: -152.056 Base-Backbone interact. energy: -0.001 local terms energy: -163.464788 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -521.288538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.288538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.420332 (E_RNA) where: Base-Base interactions energy: -372.572 where: short stacking energy: -149.117 Base-Backbone interact. energy: -0.352 local terms energy: -149.620431 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -532.425544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.425544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.963514 (E_RNA) where: Base-Base interactions energy: -374.603 where: short stacking energy: -150.156 Base-Backbone interact. energy: -0.002 local terms energy: -158.358415 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -48.717 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: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -486.000403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.000403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.462546 (E_RNA) where: Base-Base interactions energy: -358.353 where: short stacking energy: -132.939 Base-Backbone interact. energy: -0.318 local terms energy: -130.217948 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -465.545276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.545276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.241796 (E_RNA) where: Base-Base interactions energy: -328.880 where: short stacking energy: -115.378 Base-Backbone interact. energy: -0.774 local terms energy: -136.588379 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -456.709702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.709702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.663798 (E_RNA) where: Base-Base interactions energy: -321.919 where: short stacking energy: -129.370 Base-Backbone interact. energy: 0.101 local terms energy: -137.846217 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -434.932345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.932345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.711318 (E_RNA) where: Base-Base interactions energy: -308.694 where: short stacking energy: -113.363 Base-Backbone interact. energy: 0.540 local terms energy: -129.556892 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -444.130586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.130586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.051776 (E_RNA) where: Base-Base interactions energy: -328.189 where: short stacking energy: -123.663 Base-Backbone interact. energy: 0.143 local terms energy: -121.117799 where: bonds (distance) C4'-P energy: -12.958 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -421.406895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.406895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.634827 (E_RNA) where: Base-Base interactions energy: -312.927 where: short stacking energy: -117.977 Base-Backbone interact. energy: -1.034 local terms energy: -110.673544 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -32.650 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -411.195007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.195007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.635810 (E_RNA) where: Base-Base interactions energy: -300.012 where: short stacking energy: -108.194 Base-Backbone interact. energy: 1.229 local terms energy: -113.852698 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -29.083 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -539.441081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.441081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.588414 (E_RNA) where: Base-Base interactions energy: -382.438 where: short stacking energy: -152.534 Base-Backbone interact. energy: -0.172 local terms energy: -156.977926 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -48.301 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: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -521.076734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.076734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.346057 (E_RNA) where: Base-Base interactions energy: -369.174 where: short stacking energy: -143.139 Base-Backbone interact. energy: -0.305 local terms energy: -151.867881 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -45.815 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: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -524.194715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.194715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.585041 (E_RNA) where: Base-Base interactions energy: -371.714 where: short stacking energy: -147.192 Base-Backbone interact. energy: -0.002 local terms energy: -152.869519 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -47.390 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: 74 Temperature: 1.050000 Total energy: -468.846369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.846369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.255674 (E_RNA) where: Base-Base interactions energy: -333.906 where: short stacking energy: -119.365 Base-Backbone interact. energy: 1.255 local terms energy: -139.604410 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -462.940453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.940453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.135240 (E_RNA) where: Base-Base interactions energy: -324.760 where: short stacking energy: -122.386 Base-Backbone interact. energy: 1.008 local terms energy: -142.383489 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 3.195 (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: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -453.458877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.458877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.538991 (E_RNA) where: Base-Base interactions energy: -333.135 where: short stacking energy: -125.711 Base-Backbone interact. energy: -0.757 local terms energy: -122.647315 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -32.534 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -441.993744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.993744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.290665 (E_RNA) where: Base-Base interactions energy: -313.904 where: short stacking energy: -118.170 Base-Backbone interact. energy: -0.460 local terms energy: -129.926659 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -438.610137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.610137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.959381 (E_RNA) where: Base-Base interactions energy: -317.593 where: short stacking energy: -121.324 Base-Backbone interact. energy: -0.991 local terms energy: -122.375514 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -395.247658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.247658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.267413 (E_RNA) where: Base-Base interactions energy: -292.479 where: short stacking energy: -106.706 Base-Backbone interact. energy: -0.484 local terms energy: -106.304511 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -29.208 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -399.266736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.266736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.103511 (E_RNA) where: Base-Base interactions energy: -288.768 where: short stacking energy: -103.998 Base-Backbone interact. energy: -0.876 local terms energy: -111.459298 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -30.130 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -548.260085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.260085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.560171 (E_RNA) where: Base-Base interactions energy: -380.156 where: short stacking energy: -151.696 Base-Backbone interact. energy: -0.001 local terms energy: -168.403264 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -530.580635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.580635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.821932 (E_RNA) where: Base-Base interactions energy: -378.850 where: short stacking energy: -146.925 Base-Backbone interact. energy: 1.121 local terms energy: -153.092356 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -513.755573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.755573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.930505 (E_RNA) where: Base-Base interactions energy: -376.714 where: short stacking energy: -140.772 Base-Backbone interact. energy: 1.974 local terms energy: -139.190389 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -471.631008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.631008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.684933 (E_RNA) where: Base-Base interactions energy: -337.194 where: short stacking energy: -127.538 Base-Backbone interact. energy: 0.326 local terms energy: -137.288517 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -33.723 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -482.843445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.843445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.685696 (E_RNA) where: Base-Base interactions energy: -348.764 where: short stacking energy: -133.910 Base-Backbone interact. energy: 1.523 local terms energy: -136.444950 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -32.693 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: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -461.420289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.420289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.189531 (E_RNA) where: Base-Base interactions energy: -331.381 where: short stacking energy: -125.088 Base-Backbone interact. energy: -0.599 local terms energy: -130.208838 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -441.868262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.868262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.561780 (E_RNA) where: Base-Base interactions energy: -310.444 where: short stacking energy: -110.925 Base-Backbone interact. energy: 0.146 local terms energy: -133.337642 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -34.826 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -417.220878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.220878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.988939 (E_RNA) where: Base-Base interactions energy: -296.728 where: short stacking energy: -114.174 Base-Backbone interact. energy: 0.580 local terms energy: -122.841511 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -35.860 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: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -375.340722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.340722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.121345 (E_RNA) where: Base-Base interactions energy: -266.260 where: short stacking energy: -91.086 Base-Backbone interact. energy: -0.436 local terms energy: -113.425682 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -25.817 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -384.272772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.272772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.599021 (E_RNA) where: Base-Base interactions energy: -271.720 where: short stacking energy: -91.626 Base-Backbone interact. energy: -0.220 local terms energy: -113.658513 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -30.731 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -556.938727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.938727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.330456 (E_RNA) where: Base-Base interactions energy: -386.518 where: short stacking energy: -149.513 Base-Backbone interact. energy: -0.004 local terms energy: -170.808734 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -48.580 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: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -527.747691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.747691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.028352 (E_RNA) where: Base-Base interactions energy: -377.744 where: short stacking energy: -154.063 Base-Backbone interact. energy: -0.001 local terms energy: -150.283795 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -519.296830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.296830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.387674 (E_RNA) where: Base-Base interactions energy: -367.292 where: short stacking energy: -138.128 Base-Backbone interact. energy: -0.243 local terms energy: -153.366798 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -487.579843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.579843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.062961 (E_RNA) where: Base-Base interactions energy: -344.549 where: short stacking energy: -126.852 Base-Backbone interact. energy: 2.614 local terms energy: -147.647321 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -479.721964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.721964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.693977 (E_RNA) where: Base-Base interactions energy: -342.697 where: short stacking energy: -131.862 Base-Backbone interact. energy: 7.948 local terms energy: -145.945158 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -465.453926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.453926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.405431 (E_RNA) where: Base-Base interactions energy: -337.355 where: short stacking energy: -132.689 Base-Backbone interact. energy: -0.128 local terms energy: -129.265437 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -444.395166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.395166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.247201 (E_RNA) where: Base-Base interactions energy: -335.106 where: short stacking energy: -119.209 Base-Backbone interact. energy: 0.244 local terms energy: -110.385623 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -440.624168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.624168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.080163 (E_RNA) where: Base-Base interactions energy: -315.774 where: short stacking energy: -115.331 Base-Backbone interact. energy: 2.323 local terms energy: -129.629964 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -33.066 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -392.023270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.023270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.518178 (E_RNA) where: Base-Base interactions energy: -284.706 where: short stacking energy: -92.702 Base-Backbone interact. energy: 2.320 local terms energy: -114.132226 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -24.085 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -388.335656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.335656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.399225 (E_RNA) where: Base-Base interactions energy: -287.304 where: short stacking energy: -101.558 Base-Backbone interact. energy: -0.154 local terms energy: -106.941221 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -26.092 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -542.239127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.239127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.382216 (E_RNA) where: Base-Base interactions energy: -384.011 where: short stacking energy: -149.585 Base-Backbone interact. energy: -0.001 local terms energy: -158.370180 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -534.872692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.872692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.011640 (E_RNA) where: Base-Base interactions energy: -373.351 where: short stacking energy: -150.495 Base-Backbone interact. energy: -0.008 local terms energy: -161.652333 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -51.627 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: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -504.554887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.554887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.099124 (E_RNA) where: Base-Base interactions energy: -354.912 where: short stacking energy: -132.722 Base-Backbone interact. energy: -0.641 local terms energy: -150.479926 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -473.138442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.138442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.503947 (E_RNA) where: Base-Base interactions energy: -336.369 where: short stacking energy: -122.671 Base-Backbone interact. energy: 0.940 local terms energy: -141.316715 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -479.156524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.156524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.145635 (E_RNA) where: Base-Base interactions energy: -338.336 where: short stacking energy: -131.761 Base-Backbone interact. energy: -1.479 local terms energy: -140.330836 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -465.003737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.003737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.727784 (E_RNA) where: Base-Base interactions energy: -337.483 where: short stacking energy: -124.907 Base-Backbone interact. energy: 0.584 local terms energy: -128.828698 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -448.358323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.358323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.153696 (E_RNA) where: Base-Base interactions energy: -326.773 where: short stacking energy: -127.869 Base-Backbone interact. energy: 2.235 local terms energy: -124.616110 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -32.534 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: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -426.982905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.982905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.319730 (E_RNA) where: Base-Base interactions energy: -310.241 where: short stacking energy: -115.298 Base-Backbone interact. energy: -1.405 local terms energy: -116.673782 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -28.950 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -396.762149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.762149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.095074 (E_RNA) where: Base-Base interactions energy: -281.480 where: short stacking energy: -93.608 Base-Backbone interact. energy: -1.297 local terms energy: -120.317896 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -27.400 Dist. restrs. and SS energy: 6.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -410.760809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.760809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.833184 (E_RNA) where: Base-Base interactions energy: -307.966 where: short stacking energy: -111.011 Base-Backbone interact. energy: -0.344 local terms energy: -103.523016 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -546.337038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.337038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.545368 (E_RNA) where: Base-Base interactions energy: -379.359 where: short stacking energy: -148.432 Base-Backbone interact. energy: -0.001 local terms energy: -167.184905 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -49.480 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: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -533.706013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.706013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.210785 (E_RNA) where: Base-Base interactions energy: -369.213 where: short stacking energy: -147.971 Base-Backbone interact. energy: -0.002 local terms energy: -164.995513 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -513.922108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.922108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.472456 (E_RNA) where: Base-Base interactions energy: -360.551 where: short stacking energy: -142.706 Base-Backbone interact. energy: -0.376 local terms energy: -153.545171 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -42.542 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: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -475.915126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.915126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.860116 (E_RNA) where: Base-Base interactions energy: -337.417 where: short stacking energy: -125.740 Base-Backbone interact. energy: -0.989 local terms energy: -142.028829 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.574 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -462.413220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.413220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.354582 (E_RNA) where: Base-Base interactions energy: -340.487 where: short stacking energy: -128.938 Base-Backbone interact. energy: 0.816 local terms energy: -124.683594 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -447.657620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.657620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.501462 (E_RNA) where: Base-Base interactions energy: -317.548 where: short stacking energy: -120.727 Base-Backbone interact. energy: -1.213 local terms energy: -130.740798 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -34.042 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -432.732519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.732519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.727126 (E_RNA) where: Base-Base interactions energy: -302.395 where: short stacking energy: -111.816 Base-Backbone interact. energy: -1.148 local terms energy: -132.184621 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -33.389 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -431.446464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.446464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.579652 (E_RNA) where: Base-Base interactions energy: -298.553 where: short stacking energy: -109.300 Base-Backbone interact. energy: -1.147 local terms energy: -137.879473 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 6.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -423.137409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.137409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.821495 (E_RNA) where: Base-Base interactions energy: -306.871 where: short stacking energy: -112.884 Base-Backbone interact. energy: -0.111 local terms energy: -117.839321 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -407.421788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.421788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.282515 (E_RNA) where: Base-Base interactions energy: -279.984 where: short stacking energy: -113.199 Base-Backbone interact. energy: -0.378 local terms energy: -132.920192 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -552.728041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.728041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.058860 (E_RNA) where: Base-Base interactions energy: -380.681 where: short stacking energy: -152.970 Base-Backbone interact. energy: -0.001 local terms energy: -172.376895 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -529.431085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.431085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.236016 (E_RNA) where: Base-Base interactions energy: -367.524 where: short stacking energy: -146.327 Base-Backbone interact. energy: -0.002 local terms energy: -162.710070 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -50.061 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: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -505.968630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.968630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.433075 (E_RNA) where: Base-Base interactions energy: -355.856 where: short stacking energy: -132.634 Base-Backbone interact. energy: -0.358 local terms energy: -150.219457 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -38.222 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: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -452.364348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.364348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.998472 (E_RNA) where: Base-Base interactions energy: -317.859 where: short stacking energy: -110.801 Base-Backbone interact. energy: -0.360 local terms energy: -135.779777 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -477.684718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.684718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.429337 (E_RNA) where: Base-Base interactions energy: -335.393 where: short stacking energy: -119.131 Base-Backbone interact. energy: 0.345 local terms energy: -145.682451 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -460.916036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.916036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.592242 (E_RNA) where: Base-Base interactions energy: -326.063 where: short stacking energy: -117.233 Base-Backbone interact. energy: -2.310 local terms energy: -133.219154 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -32.553 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -444.525698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.525698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.960169 (E_RNA) where: Base-Base interactions energy: -325.862 where: short stacking energy: -123.066 Base-Backbone interact. energy: 3.276 local terms energy: -122.374211 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -32.904 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -447.989953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.989953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.299705 (E_RNA) where: Base-Base interactions energy: -322.117 where: short stacking energy: -117.426 Base-Backbone interact. energy: 2.938 local terms energy: -131.120285 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -425.283962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.283962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.286806 (E_RNA) where: Base-Base interactions energy: -313.788 where: short stacking energy: -116.536 Base-Backbone interact. energy: 1.035 local terms energy: -114.533274 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -416.444416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.444416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.047193 (E_RNA) where: Base-Base interactions energy: -291.944 where: short stacking energy: -114.208 Base-Backbone interact. energy: 0.347 local terms energy: -128.449864 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -31.430 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -547.675172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.675172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.856384 (E_RNA) where: Base-Base interactions energy: -390.411 where: short stacking energy: -150.014 Base-Backbone interact. energy: -0.002 local terms energy: -157.444170 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -50.849 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: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -533.899696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.899696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.036885 (E_RNA) where: Base-Base interactions energy: -371.943 where: short stacking energy: -145.904 Base-Backbone interact. energy: -0.016 local terms energy: -162.084943 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -520.789670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.789670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.978201 (E_RNA) where: Base-Base interactions energy: -373.075 where: short stacking energy: -141.673 Base-Backbone interact. energy: -0.468 local terms energy: -147.435063 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -43.147 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: 80 Temperature: 1.050000 Total energy: -475.354179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.354179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.230932 (E_RNA) where: Base-Base interactions energy: -342.486 where: short stacking energy: -128.227 Base-Backbone interact. energy: 0.310 local terms energy: -134.054978 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -35.386 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: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -466.605190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.605190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.472818 (E_RNA) where: Base-Base interactions energy: -338.928 where: short stacking energy: -121.233 Base-Backbone interact. energy: -0.934 local terms energy: -127.707663 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -463.115731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.115731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.479095 (E_RNA) where: Base-Base interactions energy: -326.965 where: short stacking energy: -123.060 Base-Backbone interact. energy: -0.926 local terms energy: -137.174196 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -446.570693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.570693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.596202 (E_RNA) where: Base-Base interactions energy: -316.524 where: short stacking energy: -115.778 Base-Backbone interact. energy: -0.816 local terms energy: -133.256935 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -454.241737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.241737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.255856 (E_RNA) where: Base-Base interactions energy: -324.552 where: short stacking energy: -117.376 Base-Backbone interact. energy: 1.540 local terms energy: -133.354218 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -31.944 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -426.665562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.665562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.484566 (E_RNA) where: Base-Base interactions energy: -306.257 where: short stacking energy: -114.302 Base-Backbone interact. energy: -0.740 local terms energy: -122.487569 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -424.889138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.889138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.158755 (E_RNA) where: Base-Base interactions energy: -304.664 where: short stacking energy: -115.366 Base-Backbone interact. energy: 2.651 local terms energy: -128.145590 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 5.270 (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: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -539.041738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.041738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.312013 (E_RNA) where: Base-Base interactions energy: -378.088 where: short stacking energy: -150.030 Base-Backbone interact. energy: -0.633 local terms energy: -160.590672 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -510.653399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.653399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.845223 (E_RNA) where: Base-Base interactions energy: -367.609 where: short stacking energy: -137.604 Base-Backbone interact. energy: 0.091 local terms energy: -143.327072 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -41.337 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: 81 Temperature: 1.000000 Total energy: -529.786243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.786243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.985450 (E_RNA) where: Base-Base interactions energy: -374.340 where: short stacking energy: -145.900 Base-Backbone interact. energy: -0.003 local terms energy: -156.299122 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -474.275199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.275199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.906199 (E_RNA) where: Base-Base interactions energy: -332.515 where: short stacking energy: -123.107 Base-Backbone interact. energy: 0.812 local terms energy: -143.202352 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -460.489098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.489098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.128362 (E_RNA) where: Base-Base interactions energy: -327.864 where: short stacking energy: -120.877 Base-Backbone interact. energy: -0.554 local terms energy: -135.709670 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -449.554104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.554104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.826448 (E_RNA) where: Base-Base interactions energy: -312.929 where: short stacking energy: -110.228 Base-Backbone interact. energy: -0.546 local terms energy: -139.351189 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 3.272 (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: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -449.526128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.526128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.553059 (E_RNA) where: Base-Base interactions energy: -323.598 where: short stacking energy: -114.447 Base-Backbone interact. energy: -0.987 local terms energy: -130.532607 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.564 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -441.458305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.458305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.154493 (E_RNA) where: Base-Base interactions energy: -315.814 where: short stacking energy: -117.231 Base-Backbone interact. energy: 2.833 local terms energy: -130.173042 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -28.925 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -404.985973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.985973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.324922 (E_RNA) where: Base-Base interactions energy: -286.721 where: short stacking energy: -110.843 Base-Backbone interact. energy: -2.397 local terms energy: -122.207439 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -31.180 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -422.044489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.044489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.291911 (E_RNA) where: Base-Base interactions energy: -307.456 where: short stacking energy: -109.869 Base-Backbone interact. energy: 0.151 local terms energy: -116.986297 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -543.342394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.342394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.492744 (E_RNA) where: Base-Base interactions energy: -381.679 where: short stacking energy: -155.232 Base-Backbone interact. energy: -0.001 local terms energy: -161.813099 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -505.379140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.379140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.631630 (E_RNA) where: Base-Base interactions energy: -364.272 where: short stacking energy: -129.811 Base-Backbone interact. energy: 3.199 local terms energy: -145.095766 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -535.559609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.559609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.328472 (E_RNA) where: Base-Base interactions energy: -365.177 where: short stacking energy: -147.177 Base-Backbone interact. energy: -0.001 local terms energy: -171.150755 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -45.946 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: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -481.648274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.648274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.885769 (E_RNA) where: Base-Base interactions energy: -344.895 where: short stacking energy: -135.044 Base-Backbone interact. energy: -0.703 local terms energy: -139.375696 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -447.584440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.584440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.793475 (E_RNA) where: Base-Base interactions energy: -315.678 where: short stacking energy: -122.329 Base-Backbone interact. energy: -0.286 local terms energy: -134.829896 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -450.334944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.334944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.313003 (E_RNA) where: Base-Base interactions energy: -316.818 where: short stacking energy: -118.816 Base-Backbone interact. energy: 0.013 local terms energy: -135.507425 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -450.140153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.140153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.280598 (E_RNA) where: Base-Base interactions energy: -317.284 where: short stacking energy: -121.878 Base-Backbone interact. energy: -0.425 local terms energy: -134.571898 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -33.326 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -446.891608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.891608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.681635 (E_RNA) where: Base-Base interactions energy: -320.358 where: short stacking energy: -119.957 Base-Backbone interact. energy: -1.817 local terms energy: -125.967509 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -398.167327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.167327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.313862 (E_RNA) where: Base-Base interactions energy: -291.259 where: short stacking energy: -105.833 Base-Backbone interact. energy: 0.081 local terms energy: -110.135819 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -390.016206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.016206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.519750 (E_RNA) where: Base-Base interactions energy: -271.656 where: short stacking energy: -98.785 Base-Backbone interact. energy: -0.585 local terms energy: -121.278865 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -540.965318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.965318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.186653 (E_RNA) where: Base-Base interactions energy: -377.441 where: short stacking energy: -152.632 Base-Backbone interact. energy: -0.000 local terms energy: -163.744923 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -537.567526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.567526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.820585 (E_RNA) where: Base-Base interactions energy: -379.823 where: short stacking energy: -145.065 Base-Backbone interact. energy: -0.124 local terms energy: -157.873743 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -48.415 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: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -502.206752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.206752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.702216 (E_RNA) where: Base-Base interactions energy: -360.540 where: short stacking energy: -141.411 Base-Backbone interact. energy: 0.335 local terms energy: -142.497190 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -45.207 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: 83 Temperature: 1.050000 Total energy: -476.201698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.201698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.763551 (E_RNA) where: Base-Base interactions energy: -344.235 where: short stacking energy: -127.539 Base-Backbone interact. energy: -0.726 local terms energy: -132.802451 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -449.827154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.827154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.676565 (E_RNA) where: Base-Base interactions energy: -330.011 where: short stacking energy: -112.980 Base-Backbone interact. energy: 1.301 local terms energy: -121.965933 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -34.766 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: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -454.150633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.150633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.842499 (E_RNA) where: Base-Base interactions energy: -324.893 where: short stacking energy: -123.551 Base-Backbone interact. energy: -0.953 local terms energy: -129.360774 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -440.399716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.399716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.601234 (E_RNA) where: Base-Base interactions energy: -313.700 where: short stacking energy: -115.868 Base-Backbone interact. energy: 2.449 local terms energy: -130.350123 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -33.502 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: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -467.208486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.208486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.042383 (E_RNA) where: Base-Base interactions energy: -333.768 where: short stacking energy: -128.716 Base-Backbone interact. energy: 1.719 local terms energy: -135.992923 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -35.942 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: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -407.391212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.391212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.422403 (E_RNA) where: Base-Base interactions energy: -286.198 where: short stacking energy: -104.570 Base-Backbone interact. energy: -0.264 local terms energy: -123.960184 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -392.605432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.605432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.493632 (E_RNA) where: Base-Base interactions energy: -287.708 where: short stacking energy: -96.990 Base-Backbone interact. energy: -1.755 local terms energy: -106.030938 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -25.828 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -530.525407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.525407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.673461 (E_RNA) where: Base-Base interactions energy: -368.191 where: short stacking energy: -141.330 Base-Backbone interact. energy: -0.128 local terms energy: -162.353962 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -542.206163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.206163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.388552 (E_RNA) where: Base-Base interactions energy: -378.367 where: short stacking energy: -150.280 Base-Backbone interact. energy: -0.076 local terms energy: -163.945574 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -49.965 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: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -473.910998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.910998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.243106 (E_RNA) where: Base-Base interactions energy: -340.806 where: short stacking energy: -121.420 Base-Backbone interact. energy: -0.513 local terms energy: -134.036850 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -31.094 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -506.452974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.452974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.722180 (E_RNA) where: Base-Base interactions energy: -361.488 where: short stacking energy: -139.070 Base-Backbone interact. energy: -0.391 local terms energy: -145.150306 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -41.884 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: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -466.961750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.961750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.349958 (E_RNA) where: Base-Base interactions energy: -336.011 where: short stacking energy: -120.137 Base-Backbone interact. energy: 0.909 local terms energy: -132.248265 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -34.011 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: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -457.634885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.634885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.358842 (E_RNA) where: Base-Base interactions energy: -325.250 where: short stacking energy: -119.190 Base-Backbone interact. energy: -0.441 local terms energy: -134.667176 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -450.128882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.128882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.851552 (E_RNA) where: Base-Base interactions energy: -321.232 where: short stacking energy: -117.313 Base-Backbone interact. energy: 0.529 local terms energy: -136.148790 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 6.723 (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: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -421.506878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.506878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.761617 (E_RNA) where: Base-Base interactions energy: -294.194 where: short stacking energy: -103.454 Base-Backbone interact. energy: 3.753 local terms energy: -133.320757 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -30.521 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -407.570558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.570558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.363514 (E_RNA) where: Base-Base interactions energy: -290.640 where: short stacking energy: -112.077 Base-Backbone interact. energy: -0.390 local terms energy: -123.354899 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 5.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -390.807449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.807449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.042115 (E_RNA) where: Base-Base interactions energy: -284.441 where: short stacking energy: -103.261 Base-Backbone interact. energy: 0.330 local terms energy: -111.931502 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -31.962 Dist. restrs. and SS energy: 5.235 (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: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -534.406593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.406593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.484564 (E_RNA) where: Base-Base interactions energy: -379.266 where: short stacking energy: -143.834 Base-Backbone interact. energy: -0.005 local terms energy: -155.212959 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -536.851559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.851559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.209386 (E_RNA) where: Base-Base interactions energy: -372.911 where: short stacking energy: -145.194 Base-Backbone interact. energy: -0.026 local terms energy: -164.272323 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -49.705 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: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -469.941321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.941321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.128422 (E_RNA) where: Base-Base interactions energy: -333.290 where: short stacking energy: -118.787 Base-Backbone interact. energy: -1.858 local terms energy: -137.980578 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -35.561 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: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -498.575447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.575447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.042370 (E_RNA) where: Base-Base interactions energy: -347.599 where: short stacking energy: -129.829 Base-Backbone interact. energy: -0.668 local terms energy: -151.265121 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -462.839390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.839390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.151554 (E_RNA) where: Base-Base interactions energy: -337.016 where: short stacking energy: -135.755 Base-Backbone interact. energy: 0.146 local terms energy: -130.482306 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -460.309287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.309287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.354209 (E_RNA) where: Base-Base interactions energy: -333.398 where: short stacking energy: -121.151 Base-Backbone interact. energy: 0.270 local terms energy: -130.226345 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 3.045 (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: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -452.356338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.356338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.443472 (E_RNA) where: Base-Base interactions energy: -332.079 where: short stacking energy: -123.933 Base-Backbone interact. energy: 4.528 local terms energy: -127.147040 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -418.669591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.669591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.055815 (E_RNA) where: Base-Base interactions energy: -298.754 where: short stacking energy: -114.471 Base-Backbone interact. energy: -0.253 local terms energy: -124.310724 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -29.450 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -420.570633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.570633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.824665 (E_RNA) where: Base-Base interactions energy: -305.121 where: short stacking energy: -112.594 Base-Backbone interact. energy: -0.299 local terms energy: -120.404835 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -32.069 Dist. restrs. and SS energy: 5.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -376.174595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.174595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.442618 (E_RNA) where: Base-Base interactions energy: -273.670 where: short stacking energy: -105.345 Base-Backbone interact. energy: -0.276 local terms energy: -105.496459 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -29.670 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -542.259614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.259614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.524516 (E_RNA) where: Base-Base interactions energy: -384.140 where: short stacking energy: -152.396 Base-Backbone interact. energy: -0.109 local terms energy: -158.275041 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -540.024464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.024464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.305916 (E_RNA) where: Base-Base interactions energy: -378.365 where: short stacking energy: -149.129 Base-Backbone interact. energy: -0.003 local terms energy: -161.937722 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -514.864668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.864668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.957758 (E_RNA) where: Base-Base interactions energy: -363.933 where: short stacking energy: -138.291 Base-Backbone interact. energy: -0.372 local terms energy: -150.652149 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -44.746 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: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -472.086601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.086601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.467497 (E_RNA) where: Base-Base interactions energy: -331.430 where: short stacking energy: -123.664 Base-Backbone interact. energy: -0.546 local terms energy: -144.491649 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -34.638 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: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -458.754709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.754709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.491730 (E_RNA) where: Base-Base interactions energy: -334.248 where: short stacking energy: -125.005 Base-Backbone interact. energy: 1.483 local terms energy: -128.727430 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -31.615 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -453.827608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.827608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.213444 (E_RNA) where: Base-Base interactions energy: -328.874 where: short stacking energy: -118.603 Base-Backbone interact. energy: -0.625 local terms energy: -124.713691 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -33.159 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: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -454.340645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.340645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.515486 (E_RNA) where: Base-Base interactions energy: -330.394 where: short stacking energy: -122.527 Base-Backbone interact. energy: -1.209 local terms energy: -124.281986 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -34.704 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -402.826170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.826170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.611626 (E_RNA) where: Base-Base interactions energy: -289.123 where: short stacking energy: -103.589 Base-Backbone interact. energy: 0.183 local terms energy: -118.671988 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: 4.785 (S_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: 86 Temperature: 1.300000 Total energy: -391.912116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.912116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.716264 (E_RNA) where: Base-Base interactions energy: -290.313 where: short stacking energy: -109.062 Base-Backbone interact. energy: -0.645 local terms energy: -108.758991 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -26.514 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: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -421.155365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.155365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.582709 (E_RNA) where: Base-Base interactions energy: -298.045 where: short stacking energy: -110.425 Base-Backbone interact. energy: 1.939 local terms energy: -130.159170 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -31.040 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -545.975875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.975875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.053747 (E_RNA) where: Base-Base interactions energy: -382.053 where: short stacking energy: -153.206 Base-Backbone interact. energy: -0.004 local terms energy: -163.996985 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -51.715 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: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -514.812825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.812825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.282430 (E_RNA) where: Base-Base interactions energy: -374.259 where: short stacking energy: -142.877 Base-Backbone interact. energy: 1.016 local terms energy: -143.841540 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -42.221 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -537.175128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.175128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.550541 (E_RNA) where: Base-Base interactions energy: -377.054 where: short stacking energy: -150.730 Base-Backbone interact. energy: -0.018 local terms energy: -160.478606 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -49.976 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: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -482.258651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.258651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.133043 (E_RNA) where: Base-Base interactions energy: -341.686 where: short stacking energy: -130.526 Base-Backbone interact. energy: -0.613 local terms energy: -140.833602 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -473.994169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.994169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.161437 (E_RNA) where: Base-Base interactions energy: -328.967 where: short stacking energy: -121.869 Base-Backbone interact. energy: -1.686 local terms energy: -145.994472 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -458.203812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.203812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.435844 (E_RNA) where: Base-Base interactions energy: -331.593 where: short stacking energy: -124.994 Base-Backbone interact. energy: 2.489 local terms energy: -130.985710 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -457.011823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.011823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.665368 (E_RNA) where: Base-Base interactions energy: -319.088 where: short stacking energy: -107.399 Base-Backbone interact. energy: -0.263 local terms energy: -138.314874 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -34.622 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: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -415.877684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.877684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.017964 (E_RNA) where: Base-Base interactions energy: -303.970 where: short stacking energy: -108.608 Base-Backbone interact. energy: 0.219 local terms energy: -116.266981 where: bonds (distance) C4'-P energy: -12.192 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -33.397 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -394.709562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.709562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.789928 (E_RNA) where: Base-Base interactions energy: -287.136 where: short stacking energy: -99.408 Base-Backbone interact. energy: 1.747 local terms energy: -112.401515 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -426.035783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.035783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.313468 (E_RNA) where: Base-Base interactions energy: -304.754 where: short stacking energy: -105.548 Base-Backbone interact. energy: -0.712 local terms energy: -120.847630 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -31.431 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -547.067318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.067318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.432714 (E_RNA) where: Base-Base interactions energy: -373.357 where: short stacking energy: -148.601 Base-Backbone interact. energy: -0.244 local terms energy: -173.832149 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -51.440 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: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -506.834787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.834787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.123141 (E_RNA) where: Base-Base interactions energy: -364.936 where: short stacking energy: -140.535 Base-Backbone interact. energy: -0.449 local terms energy: -141.737566 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -41.181 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: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -527.207264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.207264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.513099 (E_RNA) where: Base-Base interactions energy: -371.650 where: short stacking energy: -149.004 Base-Backbone interact. energy: -0.003 local terms energy: -155.859770 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -485.312720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.312720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.406829 (E_RNA) where: Base-Base interactions energy: -346.670 where: short stacking energy: -131.494 Base-Backbone interact. energy: -1.038 local terms energy: -138.698499 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -41.448 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: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -472.509440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.509440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.917428 (E_RNA) where: Base-Base interactions energy: -334.990 where: short stacking energy: -125.486 Base-Backbone interact. energy: -1.364 local terms energy: -136.563450 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -36.349 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: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -453.339329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.339329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.572751 (E_RNA) where: Base-Base interactions energy: -331.131 where: short stacking energy: -123.802 Base-Backbone interact. energy: -0.893 local terms energy: -122.548976 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -454.977227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.977227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.371333 (E_RNA) where: Base-Base interactions energy: -327.051 where: short stacking energy: -124.369 Base-Backbone interact. energy: 0.838 local terms energy: -134.158437 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 5.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -431.391509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.391509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.799438 (E_RNA) where: Base-Base interactions energy: -316.710 where: short stacking energy: -111.250 Base-Backbone interact. energy: -0.179 local terms energy: -115.910577 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -425.034999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.034999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.602085 (E_RNA) where: Base-Base interactions energy: -296.426 where: short stacking energy: -111.585 Base-Backbone interact. energy: -1.282 local terms energy: -130.893259 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -31.454 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -398.341046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.341046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.471504 (E_RNA) where: Base-Base interactions energy: -284.218 where: short stacking energy: -96.694 Base-Backbone interact. energy: 1.969 local terms energy: -121.044316 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.822 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -530.478879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.478879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.822940 (E_RNA) where: Base-Base interactions energy: -374.472 where: short stacking energy: -150.190 Base-Backbone interact. energy: -0.001 local terms energy: -156.349486 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -48.628 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: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -537.790909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.790909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.077909 (E_RNA) where: Base-Base interactions energy: -377.940 where: short stacking energy: -151.684 Base-Backbone interact. energy: -0.007 local terms energy: -160.130987 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -50.182 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: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -513.704390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.704390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.121038 (E_RNA) where: Base-Base interactions energy: -365.046 where: short stacking energy: -138.147 Base-Backbone interact. energy: -0.447 local terms energy: -148.728885 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -473.922529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.922529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.845739 (E_RNA) where: Base-Base interactions energy: -333.968 where: short stacking energy: -126.280 Base-Backbone interact. energy: 0.391 local terms energy: -142.689154 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -469.144831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.144831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.972221 (E_RNA) where: Base-Base interactions energy: -332.040 where: short stacking energy: -128.007 Base-Backbone interact. energy: -1.385 local terms energy: -137.547213 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -453.734551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.734551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.615164 (E_RNA) where: Base-Base interactions energy: -318.627 where: short stacking energy: -120.553 Base-Backbone interact. energy: 0.715 local terms energy: -139.888960 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -458.529284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.529284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.584938 (E_RNA) where: Base-Base interactions energy: -330.085 where: short stacking energy: -122.375 Base-Backbone interact. energy: -1.057 local terms energy: -128.442131 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -39.293 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: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -424.534389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.534389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.601358 (E_RNA) where: Base-Base interactions energy: -294.722 where: short stacking energy: -104.891 Base-Backbone interact. energy: 0.155 local terms energy: -135.034804 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -32.518 Dist. restrs. and SS energy: 5.067 (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: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -433.705142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.705142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.343664 (E_RNA) where: Base-Base interactions energy: -309.274 where: short stacking energy: -117.880 Base-Backbone interact. energy: -0.115 local terms energy: -126.642261 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -30.566 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -420.001252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.001252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.227992 (E_RNA) where: Base-Base interactions energy: -305.903 where: short stacking energy: -117.511 Base-Backbone interact. energy: -0.028 local terms energy: -116.297242 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -30.346 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -541.226005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.226005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.574960 (E_RNA) where: Base-Base interactions energy: -371.355 where: short stacking energy: -152.311 Base-Backbone interact. energy: -0.002 local terms energy: -170.218134 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -50.439 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: 90 Temperature: 0.950000 Total energy: -528.395762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.395762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.585256 (E_RNA) where: Base-Base interactions energy: -370.629 where: short stacking energy: -145.818 Base-Backbone interact. energy: -0.020 local terms energy: -157.935902 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -507.480834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.480834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.812889 (E_RNA) where: Base-Base interactions energy: -365.748 where: short stacking energy: -140.759 Base-Backbone interact. energy: -0.339 local terms energy: -142.363124 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -459.351478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.351478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.744228 (E_RNA) where: Base-Base interactions energy: -323.223 where: short stacking energy: -112.066 Base-Backbone interact. energy: 1.604 local terms energy: -138.816518 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -477.922534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.922534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.298264 (E_RNA) where: Base-Base interactions energy: -344.618 where: short stacking energy: -123.973 Base-Backbone interact. energy: -1.081 local terms energy: -134.992528 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -462.038857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.038857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.879965 (E_RNA) where: Base-Base interactions energy: -329.652 where: short stacking energy: -115.779 Base-Backbone interact. energy: -2.785 local terms energy: -131.443794 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -457.783206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.783206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.684631 (E_RNA) where: Base-Base interactions energy: -338.883 where: short stacking energy: -126.907 Base-Backbone interact. energy: 2.532 local terms energy: -124.334367 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -437.095835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.095835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.563455 (E_RNA) where: Base-Base interactions energy: -321.241 where: short stacking energy: -121.641 Base-Backbone interact. energy: -0.703 local terms energy: -117.997508 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -34.419 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -420.689391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.689391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.877121 (E_RNA) where: Base-Base interactions energy: -302.090 where: short stacking energy: -107.369 Base-Backbone interact. energy: -0.642 local terms energy: -122.145882 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -397.850200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.850200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.629232 (E_RNA) where: Base-Base interactions energy: -289.976 where: short stacking energy: -106.761 Base-Backbone interact. energy: -0.245 local terms energy: -110.408231 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -538.789996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.789996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.881609 (E_RNA) where: Base-Base interactions energy: -378.633 where: short stacking energy: -154.451 Base-Backbone interact. energy: -0.004 local terms energy: -160.244891 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -47.940 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: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -496.635457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.635457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.514878 (E_RNA) where: Base-Base interactions energy: -340.343 where: short stacking energy: -127.629 Base-Backbone interact. energy: -0.465 local terms energy: -156.707062 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -41.706 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: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -523.058441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.058441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.159201 (E_RNA) where: Base-Base interactions energy: -366.438 where: short stacking energy: -144.630 Base-Backbone interact. energy: -0.016 local terms energy: -156.704710 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -48.347 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: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -475.121003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.121003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.083556 (E_RNA) where: Base-Base interactions energy: -336.237 where: short stacking energy: -123.178 Base-Backbone interact. energy: 0.866 local terms energy: -141.624039 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 0.963 (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: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -483.239761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.239761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.075513 (E_RNA) where: Base-Base interactions energy: -345.512 where: short stacking energy: -133.794 Base-Backbone interact. energy: 0.253 local terms energy: -138.815970 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -466.589419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.589419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.799648 (E_RNA) where: Base-Base interactions energy: -345.025 where: short stacking energy: -125.806 Base-Backbone interact. energy: -0.456 local terms energy: -121.317988 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -38.941 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: 91 Temperature: 1.200000 Total energy: -452.470749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.470749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.275820 (E_RNA) where: Base-Base interactions energy: -321.245 where: short stacking energy: -118.768 Base-Backbone interact. energy: -0.510 local terms energy: -131.521280 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -38.138 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: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -429.778201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.778201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.587790 (E_RNA) where: Base-Base interactions energy: -304.826 where: short stacking energy: -112.575 Base-Backbone interact. energy: 0.232 local terms energy: -126.993647 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -412.592794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.592794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.431009 (E_RNA) where: Base-Base interactions energy: -303.815 where: short stacking energy: -115.004 Base-Backbone interact. energy: 0.226 local terms energy: -112.841485 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -391.454719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.454719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.980336 (E_RNA) where: Base-Base interactions energy: -290.026 where: short stacking energy: -105.853 Base-Backbone interact. energy: 0.562 local terms energy: -105.515695 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -29.093 Dist. restrs. and SS energy: 3.526 (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: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -519.789158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.789158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.877853 (E_RNA) where: Base-Base interactions energy: -363.067 where: short stacking energy: -139.638 Base-Backbone interact. energy: -0.390 local terms energy: -156.420292 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -44.797 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -528.984112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.984112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.626568 (E_RNA) where: Base-Base interactions energy: -378.772 where: short stacking energy: -144.983 Base-Backbone interact. energy: -0.005 local terms energy: -150.849172 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -48.637 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: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -527.506558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.506558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.642013 (E_RNA) where: Base-Base interactions energy: -375.233 where: short stacking energy: -149.742 Base-Backbone interact. energy: -0.219 local terms energy: -152.189947 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -49.378 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: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -475.649245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.649245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.927135 (E_RNA) where: Base-Base interactions energy: -346.387 where: short stacking energy: -128.696 Base-Backbone interact. energy: -1.027 local terms energy: -130.686718 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 1.278 (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: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -483.298984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.298984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.089153 (E_RNA) where: Base-Base interactions energy: -347.789 where: short stacking energy: -128.343 Base-Backbone interact. energy: -1.037 local terms energy: -138.641108 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -457.460982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.460982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.888732 (E_RNA) where: Base-Base interactions energy: -333.866 where: short stacking energy: -119.761 Base-Backbone interact. energy: -0.207 local terms energy: -123.815698 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -28.804 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -448.226847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.226847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.097590 (E_RNA) where: Base-Base interactions energy: -314.427 where: short stacking energy: -112.745 Base-Backbone interact. energy: 1.709 local terms energy: -137.379695 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -449.255450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.255450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.963261 (E_RNA) where: Base-Base interactions energy: -318.600 where: short stacking energy: -125.058 Base-Backbone interact. energy: 1.586 local terms energy: -132.949492 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -427.511562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.511562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.380462 (E_RNA) where: Base-Base interactions energy: -321.073 where: short stacking energy: -116.806 Base-Backbone interact. energy: 4.711 local terms energy: -112.358390 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -32.498 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -402.064052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.064052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.612801 (E_RNA) where: Base-Base interactions energy: -291.303 where: short stacking energy: -106.599 Base-Backbone interact. energy: 2.441 local terms energy: -117.750079 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -26.564 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.999 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -522.164349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.164349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.192128 (E_RNA) where: Base-Base interactions energy: -372.358 where: short stacking energy: -138.803 Base-Backbone interact. energy: -0.344 local terms energy: -149.489820 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -41.887 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: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -539.984304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.984304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.283338 (E_RNA) where: Base-Base interactions energy: -388.431 where: short stacking energy: -155.472 Base-Backbone interact. energy: -0.044 local terms energy: -151.808399 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -531.111889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.111889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.376894 (E_RNA) where: Base-Base interactions energy: -381.385 where: short stacking energy: -154.886 Base-Backbone interact. energy: -0.004 local terms energy: -149.987504 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -48.966 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: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -477.592384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.592384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.291532 (E_RNA) where: Base-Base interactions energy: -336.322 where: short stacking energy: -124.559 Base-Backbone interact. energy: -0.640 local terms energy: -143.493435 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -477.482515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.482515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.242496 (E_RNA) where: Base-Base interactions energy: -347.733 where: short stacking energy: -128.402 Base-Backbone interact. energy: 0.373 local terms energy: -132.497055 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -464.904788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.904788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.212814 (E_RNA) where: Base-Base interactions energy: -341.206 where: short stacking energy: -132.199 Base-Backbone interact. energy: -0.056 local terms energy: -124.950995 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -34.666 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: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -429.287688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.287688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.652588 (E_RNA) where: Base-Base interactions energy: -312.421 where: short stacking energy: -105.522 Base-Backbone interact. energy: 0.042 local terms energy: -121.627969 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -29.798 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -414.426712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.426712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.538029 (E_RNA) where: Base-Base interactions energy: -297.800 where: short stacking energy: -107.011 Base-Backbone interact. energy: -0.300 local terms energy: -122.438264 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -27.188 Dist. restrs. and SS energy: 6.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -451.279997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.279997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.656105 (E_RNA) where: Base-Base interactions energy: -321.613 where: short stacking energy: -115.188 Base-Backbone interact. energy: 0.387 local terms energy: -131.429571 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -376.064563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.064563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.148573 (E_RNA) where: Base-Base interactions energy: -264.506 where: short stacking energy: -99.970 Base-Backbone interact. energy: -0.089 local terms energy: -119.554272 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -27.815 Dist. restrs. and SS energy: 8.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -542.703662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.703662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.792358 (E_RNA) where: Base-Base interactions energy: -384.104 where: short stacking energy: -151.928 Base-Backbone interact. energy: -0.002 local terms energy: -159.503829 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -517.679004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.679004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.757095 (E_RNA) where: Base-Base interactions energy: -361.058 where: short stacking energy: -140.436 Base-Backbone interact. energy: -0.508 local terms energy: -156.190710 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -44.388 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: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -528.674212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.674212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.913264 (E_RNA) where: Base-Base interactions energy: -372.496 where: short stacking energy: -151.703 Base-Backbone interact. energy: -0.003 local terms energy: -156.414809 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -494.392236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.392236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.923817 (E_RNA) where: Base-Base interactions energy: -347.271 where: short stacking energy: -123.226 Base-Backbone interact. energy: 1.638 local terms energy: -149.290312 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -484.979937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.979937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.759465 (E_RNA) where: Base-Base interactions energy: -347.249 where: short stacking energy: -131.041 Base-Backbone interact. energy: 1.315 local terms energy: -139.824874 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -462.498423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.498423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.871258 (E_RNA) where: Base-Base interactions energy: -331.499 where: short stacking energy: -127.318 Base-Backbone interact. energy: 0.163 local terms energy: -131.758806 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -438.926495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.926495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.538431 (E_RNA) where: Base-Base interactions energy: -304.506 where: short stacking energy: -109.284 Base-Backbone interact. energy: 1.840 local terms energy: -140.436566 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -447.471011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.471011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.887875 (E_RNA) where: Base-Base interactions energy: -311.930 where: short stacking energy: -122.612 Base-Backbone interact. energy: -2.682 local terms energy: -135.276674 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -380.172720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.172720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.388158 (E_RNA) where: Base-Base interactions energy: -272.337 where: short stacking energy: -99.179 Base-Backbone interact. energy: 1.510 local terms energy: -115.599009 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -31.882 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -424.828077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.828077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.736311 (E_RNA) where: Base-Base interactions energy: -314.107 where: short stacking energy: -116.362 Base-Backbone interact. energy: 0.893 local terms energy: -112.522554 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -9.387 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -34.228 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -545.412853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.412853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.729207 (E_RNA) where: Base-Base interactions energy: -384.970 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.002 local terms energy: -160.958354 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -535.718438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.718438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.923542 (E_RNA) where: Base-Base interactions energy: -374.708 where: short stacking energy: -148.640 Base-Backbone interact. energy: -0.001 local terms energy: -161.215176 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -513.265683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.265683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.432264 (E_RNA) where: Base-Base interactions energy: -352.184 where: short stacking energy: -132.914 Base-Backbone interact. energy: -0.110 local terms energy: -161.137990 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -43.308 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: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -481.150543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.150543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.725109 (E_RNA) where: Base-Base interactions energy: -347.686 where: short stacking energy: -133.113 Base-Backbone interact. energy: 2.001 local terms energy: -136.039577 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -33.408 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: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -473.132421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.132421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.483555 (E_RNA) where: Base-Base interactions energy: -337.774 where: short stacking energy: -119.244 Base-Backbone interact. energy: -0.492 local terms energy: -136.216742 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -463.449983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.449983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.162017 (E_RNA) where: Base-Base interactions energy: -338.976 where: short stacking energy: -116.615 Base-Backbone interact. energy: 2.226 local terms energy: -128.649333 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 1.712 (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: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -427.944575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.944575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.173718 (E_RNA) where: Base-Base interactions energy: -298.050 where: short stacking energy: -113.867 Base-Backbone interact. energy: -0.617 local terms energy: -132.506507 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -30.940 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: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -446.564906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.564906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.674128 (E_RNA) where: Base-Base interactions energy: -336.476 where: short stacking energy: -119.859 Base-Backbone interact. energy: -0.385 local terms energy: -110.812561 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -32.045 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -403.730387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.730387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.007065 (E_RNA) where: Base-Base interactions energy: -283.467 where: short stacking energy: -112.045 Base-Backbone interact. energy: 1.975 local terms energy: -129.193460 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.679 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -428.357706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.357706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.292762 (E_RNA) where: Base-Base interactions energy: -299.112 where: short stacking energy: -117.841 Base-Backbone interact. energy: 2.163 local terms energy: -135.260185 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -537.707712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.707712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.056464 (E_RNA) where: Base-Base interactions energy: -377.608 where: short stacking energy: -149.847 Base-Backbone interact. energy: -0.001 local terms energy: -160.447585 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -47.367 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: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -540.920930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.920930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.222756 (E_RNA) where: Base-Base interactions energy: -378.336 where: short stacking energy: -152.280 Base-Backbone interact. energy: -0.002 local terms energy: -162.884846 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -497.563504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.563504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.008036 (E_RNA) where: Base-Base interactions energy: -369.130 where: short stacking energy: -137.942 Base-Backbone interact. energy: 3.458 local terms energy: -132.335790 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -10.876 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -494.674521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.674521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.167505 (E_RNA) where: Base-Base interactions energy: -357.001 where: short stacking energy: -137.357 Base-Backbone interact. energy: -0.388 local terms energy: -137.988157 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -486.692511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.692511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.777034 (E_RNA) where: Base-Base interactions energy: -337.376 where: short stacking energy: -136.784 Base-Backbone interact. energy: 2.222 local terms energy: -153.623351 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -452.076524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.076524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.011151 (E_RNA) where: Base-Base interactions energy: -319.984 where: short stacking energy: -108.235 Base-Backbone interact. energy: -0.965 local terms energy: -132.061391 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -446.058771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.058771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.408776 (E_RNA) where: Base-Base interactions energy: -316.690 where: short stacking energy: -115.058 Base-Backbone interact. energy: 0.236 local terms energy: -132.954483 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -29.105 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -418.325680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.325680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.894487 (E_RNA) where: Base-Base interactions energy: -310.834 where: short stacking energy: -107.442 Base-Backbone interact. energy: -1.557 local terms energy: -108.503392 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -29.448 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -447.555736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.555736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.624632 (E_RNA) where: Base-Base interactions energy: -322.410 where: short stacking energy: -118.393 Base-Backbone interact. energy: 10.404 local terms energy: -137.618511 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -35.762 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: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -389.599862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.599862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.021658 (E_RNA) where: Base-Base interactions energy: -289.256 where: short stacking energy: -101.386 Base-Backbone interact. energy: 0.167 local terms energy: -102.932144 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -32.219 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -537.600727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.600727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.749149 (E_RNA) where: Base-Base interactions energy: -380.941 where: short stacking energy: -140.530 Base-Backbone interact. energy: -0.259 local terms energy: -156.549163 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -539.346804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.346804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.399379 (E_RNA) where: Base-Base interactions energy: -381.312 where: short stacking energy: -140.739 Base-Backbone interact. energy: -0.004 local terms energy: -158.083455 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -45.877 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: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -499.515304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.515304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.009742 (E_RNA) where: Base-Base interactions energy: -356.754 where: short stacking energy: -136.530 Base-Backbone interact. energy: -0.663 local terms energy: -142.592275 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -501.799559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.799559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.847782 (E_RNA) where: Base-Base interactions energy: -359.496 where: short stacking energy: -138.222 Base-Backbone interact. energy: -0.636 local terms energy: -142.751749 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -477.335307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.335307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.762544 (E_RNA) where: Base-Base interactions energy: -334.939 where: short stacking energy: -123.219 Base-Backbone interact. energy: 2.732 local terms energy: -146.555046 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -461.819612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.819612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.716075 (E_RNA) where: Base-Base interactions energy: -332.122 where: short stacking energy: -124.918 Base-Backbone interact. energy: -2.014 local terms energy: -129.579485 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -460.559211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.559211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.414895 (E_RNA) where: Base-Base interactions energy: -331.877 where: short stacking energy: -127.032 Base-Backbone interact. energy: -1.645 local terms energy: -130.187155 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -441.230994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.230994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.732575 (E_RNA) where: Base-Base interactions energy: -316.275 where: short stacking energy: -118.004 Base-Backbone interact. energy: -1.092 local terms energy: -127.365256 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -427.816661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.816661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.512417 (E_RNA) where: Base-Base interactions energy: -303.496 where: short stacking energy: -103.423 Base-Backbone interact. energy: 0.201 local terms energy: -126.114797 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -376.374844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.374844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.905810 (E_RNA) where: Base-Base interactions energy: -280.371 where: short stacking energy: -102.942 Base-Backbone interact. energy: -0.166 local terms energy: -103.519275 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -30.287 Dist. restrs. and SS energy: 6.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -545.544208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.544208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.562049 (E_RNA) where: Base-Base interactions energy: -386.481 where: short stacking energy: -149.012 Base-Backbone interact. energy: -0.238 local terms energy: -158.842574 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -525.303759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.303759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.019826 (E_RNA) where: Base-Base interactions energy: -372.317 where: short stacking energy: -145.709 Base-Backbone interact. energy: -0.185 local terms energy: -153.517358 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -45.684 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: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -503.818012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.818012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.088131 (E_RNA) where: Base-Base interactions energy: -369.087 where: short stacking energy: -134.758 Base-Backbone interact. energy: -0.328 local terms energy: -134.673062 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -44.431 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: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -490.535635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.535635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.951854 (E_RNA) where: Base-Base interactions energy: -352.692 where: short stacking energy: -124.981 Base-Backbone interact. energy: 2.844 local terms energy: -141.103244 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -37.257 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: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -476.238594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.238594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.055258 (E_RNA) where: Base-Base interactions energy: -335.771 where: short stacking energy: -131.143 Base-Backbone interact. energy: -0.186 local terms energy: -141.098626 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -452.984377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.984377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.544257 (E_RNA) where: Base-Base interactions energy: -315.582 where: short stacking energy: -118.612 Base-Backbone interact. energy: -0.349 local terms energy: -138.612845 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -444.916270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.916270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.804613 (E_RNA) where: Base-Base interactions energy: -319.171 where: short stacking energy: -111.385 Base-Backbone interact. energy: 0.116 local terms energy: -127.349105 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -455.487172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.487172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.871146 (E_RNA) where: Base-Base interactions energy: -336.249 where: short stacking energy: -116.367 Base-Backbone interact. energy: 1.471 local terms energy: -123.310921 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -417.919033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.919033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.159570 (E_RNA) where: Base-Base interactions energy: -313.881 where: short stacking energy: -110.818 Base-Backbone interact. energy: 0.957 local terms energy: -108.078599 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -32.327 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -364.020627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.020627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.555126 (E_RNA) where: Base-Base interactions energy: -263.337 where: short stacking energy: -94.652 Base-Backbone interact. energy: 2.643 local terms energy: -106.861259 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -27.424 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: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -543.302038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.302038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.547523 (E_RNA) where: Base-Base interactions energy: -377.786 where: short stacking energy: -154.021 Base-Backbone interact. energy: -0.003 local terms energy: -165.759081 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -546.572255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.572255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.726817 (E_RNA) where: Base-Base interactions energy: -384.756 where: short stacking energy: -155.931 Base-Backbone interact. energy: -0.035 local terms energy: -161.936035 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -505.765833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.765833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.041298 (E_RNA) where: Base-Base interactions energy: -367.247 where: short stacking energy: -137.725 Base-Backbone interact. energy: -0.698 local terms energy: -140.896605 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.800 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -472.565986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.565986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.222052 (E_RNA) where: Base-Base interactions energy: -329.652 where: short stacking energy: -129.488 Base-Backbone interact. energy: 0.118 local terms energy: -144.687791 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -486.269440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.269440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.469207 (E_RNA) where: Base-Base interactions energy: -338.664 where: short stacking energy: -131.411 Base-Backbone interact. energy: -0.266 local terms energy: -147.539634 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -40.012 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: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -463.853274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.853274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.906535 (E_RNA) where: Base-Base interactions energy: -331.209 where: short stacking energy: -114.668 Base-Backbone interact. energy: 0.934 local terms energy: -134.631317 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -454.270376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.270376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.231015 (E_RNA) where: Base-Base interactions energy: -325.761 where: short stacking energy: -120.061 Base-Backbone interact. energy: 1.093 local terms energy: -130.563022 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -421.995513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.995513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.680506 (E_RNA) where: Base-Base interactions energy: -300.950 where: short stacking energy: -111.398 Base-Backbone interact. energy: -0.531 local terms energy: -124.207466 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -431.499377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.499377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.244181 (E_RNA) where: Base-Base interactions energy: -307.142 where: short stacking energy: -115.955 Base-Backbone interact. energy: 1.069 local terms energy: -127.170733 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -31.404 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -388.674879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.674879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.525246 (E_RNA) where: Base-Base interactions energy: -271.575 where: short stacking energy: -109.720 Base-Backbone interact. energy: -0.427 local terms energy: -121.523222 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -34.060 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -543.289424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.289424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.545411 (E_RNA) where: Base-Base interactions energy: -380.937 where: short stacking energy: -151.455 Base-Backbone interact. energy: -0.002 local terms energy: -162.606271 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -50.837 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: 100 Temperature: 0.950000 Total energy: -537.332340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.332340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.592871 (E_RNA) where: Base-Base interactions energy: -377.079 where: short stacking energy: -146.700 Base-Backbone interact. energy: -0.033 local terms energy: -160.480208 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -503.898972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.898972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.259663 (E_RNA) where: Base-Base interactions energy: -351.389 where: short stacking energy: -127.193 Base-Backbone interact. energy: 0.171 local terms energy: -153.317235 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -483.855619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.855619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.360226 (E_RNA) where: Base-Base interactions energy: -342.119 where: short stacking energy: -122.595 Base-Backbone interact. energy: -0.268 local terms energy: -141.974047 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -479.502453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.502453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.839960 (E_RNA) where: Base-Base interactions energy: -354.399 where: short stacking energy: -131.254 Base-Backbone interact. energy: -0.214 local terms energy: -126.226694 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -36.592 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: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -465.830393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.830393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.945425 (E_RNA) where: Base-Base interactions energy: -332.609 where: short stacking energy: -120.523 Base-Backbone interact. energy: 0.620 local terms energy: -136.955491 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -439.284491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.284491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.432687 (E_RNA) where: Base-Base interactions energy: -322.541 where: short stacking energy: -118.884 Base-Backbone interact. energy: 2.463 local terms energy: -124.756684 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -457.143407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.143407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.646426 (E_RNA) where: Base-Base interactions energy: -330.215 where: short stacking energy: -119.526 Base-Backbone interact. energy: 0.179 local terms energy: -127.609741 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -32.665 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -428.158403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.158403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.202655 (E_RNA) where: Base-Base interactions energy: -296.301 where: short stacking energy: -118.119 Base-Backbone interact. energy: -1.225 local terms energy: -134.676930 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -34.552 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -372.776540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.776540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.666145 (E_RNA) where: Base-Base interactions energy: -267.482 where: short stacking energy: -101.956 Base-Backbone interact. energy: 4.235 local terms energy: -119.418965 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -31.393 Dist. restrs. and SS energy: 9.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -545.966748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.966748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.124930 (E_RNA) where: Base-Base interactions energy: -383.070 where: short stacking energy: -151.798 Base-Backbone interact. energy: -0.002 local terms energy: -163.053255 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -48.979 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: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -537.267246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.267246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.505926 (E_RNA) where: Base-Base interactions energy: -381.234 where: short stacking energy: -151.124 Base-Backbone interact. energy: -0.002 local terms energy: -156.949486 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -493.611112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.611112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.881176 (E_RNA) where: Base-Base interactions energy: -357.203 where: short stacking energy: -135.370 Base-Backbone interact. energy: -0.284 local terms energy: -137.265242 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -479.608386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.608386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.083608 (E_RNA) where: Base-Base interactions energy: -342.178 where: short stacking energy: -133.094 Base-Backbone interact. energy: 3.351 local terms energy: -141.256829 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -487.041868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.041868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.863086 (E_RNA) where: Base-Base interactions energy: -339.085 where: short stacking energy: -127.319 Base-Backbone interact. energy: 0.964 local terms energy: -149.742167 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -455.613535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.613535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.824731 (E_RNA) where: Base-Base interactions energy: -324.509 where: short stacking energy: -118.883 Base-Backbone interact. energy: 2.376 local terms energy: -134.690990 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -442.663851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.663851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.062827 (E_RNA) where: Base-Base interactions energy: -305.639 where: short stacking energy: -111.207 Base-Backbone interact. energy: 0.625 local terms energy: -138.698977 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -439.757527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.757527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.029215 (E_RNA) where: Base-Base interactions energy: -312.265 where: short stacking energy: -111.544 Base-Backbone interact. energy: 2.069 local terms energy: -131.833444 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -32.355 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: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -448.754193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.754193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.208715 (E_RNA) where: Base-Base interactions energy: -317.127 where: short stacking energy: -108.429 Base-Backbone interact. energy: 0.184 local terms energy: -134.068990 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.803 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -378.179316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.179316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.761367 (E_RNA) where: Base-Base interactions energy: -283.059 where: short stacking energy: -108.609 Base-Backbone interact. energy: 0.421 local terms energy: -100.122882 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -29.164 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: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -539.982010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.982010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.155355 (E_RNA) where: Base-Base interactions energy: -375.871 where: short stacking energy: -148.566 Base-Backbone interact. energy: -0.105 local terms energy: -164.179315 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -50.105 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: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -544.354612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.354612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.416132 (E_RNA) where: Base-Base interactions energy: -378.339 where: short stacking energy: -149.308 Base-Backbone interact. energy: -0.003 local terms energy: -166.492697 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -505.643265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.643265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.747835 (E_RNA) where: Base-Base interactions energy: -354.739 where: short stacking energy: -132.699 Base-Backbone interact. energy: -0.567 local terms energy: -150.508146 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -487.291651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.291651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.927971 (E_RNA) where: Base-Base interactions energy: -352.562 where: short stacking energy: -130.443 Base-Backbone interact. energy: 2.905 local terms energy: -138.271291 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -38.658 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: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -448.746923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.746923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.207287 (E_RNA) where: Base-Base interactions energy: -316.190 where: short stacking energy: -112.980 Base-Backbone interact. energy: 0.425 local terms energy: -135.441753 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -31.781 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -471.228766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.228766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.677530 (E_RNA) where: Base-Base interactions energy: -339.453 where: short stacking energy: -132.998 Base-Backbone interact. energy: 1.702 local terms energy: -136.321673 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -449.541845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.541845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.436867 (E_RNA) where: Base-Base interactions energy: -323.103 where: short stacking energy: -121.995 Base-Backbone interact. energy: 1.672 local terms energy: -131.005464 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -434.755762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.755762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.304431 (E_RNA) where: Base-Base interactions energy: -328.867 where: short stacking energy: -118.344 Base-Backbone interact. energy: 0.795 local terms energy: -107.232676 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -32.013 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -432.372430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.372430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.590778 (E_RNA) where: Base-Base interactions energy: -313.079 where: short stacking energy: -108.055 Base-Backbone interact. energy: -1.356 local terms energy: -120.671251 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.516 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -388.426322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.426322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.471910 (E_RNA) where: Base-Base interactions energy: -286.950 where: short stacking energy: -111.321 Base-Backbone interact. energy: 0.270 local terms energy: -111.791977 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -30.819 Dist. restrs. and SS energy: 10.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -543.914505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.914505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.059824 (E_RNA) where: Base-Base interactions energy: -383.749 where: short stacking energy: -151.360 Base-Backbone interact. energy: -0.002 local terms energy: -163.196499 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.888 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -534.560980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.560980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.662239 (E_RNA) where: Base-Base interactions energy: -375.906 where: short stacking energy: -149.017 Base-Backbone interact. energy: -0.145 local terms energy: -158.610901 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -517.135800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.135800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.570577 (E_RNA) where: Base-Base interactions energy: -351.763 where: short stacking energy: -134.623 Base-Backbone interact. energy: 0.052 local terms energy: -165.936834 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -464.150746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.150746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.937947 (E_RNA) where: Base-Base interactions energy: -335.599 where: short stacking energy: -121.104 Base-Backbone interact. energy: -0.925 local terms energy: -128.413465 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -38.392 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: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -467.225954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.225954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.491047 (E_RNA) where: Base-Base interactions energy: -335.943 where: short stacking energy: -123.196 Base-Backbone interact. energy: -0.190 local terms energy: -134.378301 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -473.768211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.768211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.318411 (E_RNA) where: Base-Base interactions energy: -336.115 where: short stacking energy: -126.981 Base-Backbone interact. energy: 0.454 local terms energy: -139.109851 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -435.459059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.459059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.241208 (E_RNA) where: Base-Base interactions energy: -312.750 where: short stacking energy: -114.324 Base-Backbone interact. energy: -0.249 local terms energy: -123.241793 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -444.676067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.676067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.181264 (E_RNA) where: Base-Base interactions energy: -330.847 where: short stacking energy: -114.543 Base-Backbone interact. energy: 0.764 local terms energy: -115.098760 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -28.663 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: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -421.564885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.564885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.258828 (E_RNA) where: Base-Base interactions energy: -303.756 where: short stacking energy: -113.095 Base-Backbone interact. energy: -1.571 local terms energy: -121.932108 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -31.093 Dist. restrs. and SS energy: 5.694 (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: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -356.049691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.049691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.009445 (E_RNA) where: Base-Base interactions energy: -266.189 where: short stacking energy: -101.598 Base-Backbone interact. energy: -0.568 local terms energy: -95.136547 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -6.788 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -27.438 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -541.030475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.030475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.374464 (E_RNA) where: Base-Base interactions energy: -377.925 where: short stacking energy: -151.259 Base-Backbone interact. energy: -0.002 local terms energy: -163.581520 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.344 (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: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -523.157260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.157260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.395873 (E_RNA) where: Base-Base interactions energy: -367.759 where: short stacking energy: -144.192 Base-Backbone interact. energy: -0.042 local terms energy: -155.595012 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -42.596 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: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -503.201557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.201557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.580403 (E_RNA) where: Base-Base interactions energy: -359.923 where: short stacking energy: -130.568 Base-Backbone interact. energy: -0.320 local terms energy: -144.027096 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -470.614103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.614103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.970751 (E_RNA) where: Base-Base interactions energy: -332.657 where: short stacking energy: -125.323 Base-Backbone interact. energy: 2.104 local terms energy: -141.563073 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -472.744816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.744816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.464407 (E_RNA) where: Base-Base interactions energy: -341.577 where: short stacking energy: -123.226 Base-Backbone interact. energy: -0.657 local terms energy: -132.200064 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -479.652406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.652406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.933651 (E_RNA) where: Base-Base interactions energy: -340.417 where: short stacking energy: -120.473 Base-Backbone interact. energy: 0.534 local terms energy: -141.673287 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -439.829483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.829483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.010105 (E_RNA) where: Base-Base interactions energy: -314.811 where: short stacking energy: -112.179 Base-Backbone interact. energy: -0.086 local terms energy: -131.985836 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -33.251 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.873 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -407.850921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.850921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.633572 (E_RNA) where: Base-Base interactions energy: -290.659 where: short stacking energy: -115.083 Base-Backbone interact. energy: 0.780 local terms energy: -125.755257 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 7.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -358.394443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.394443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.378355 (E_RNA) where: Base-Base interactions energy: -277.624 where: short stacking energy: -89.323 Base-Backbone interact. energy: -0.731 local terms energy: -85.701534 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -18.515 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -422.485786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.485786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.934690 (E_RNA) where: Base-Base interactions energy: -308.046 where: short stacking energy: -116.554 Base-Backbone interact. energy: 1.237 local terms energy: -117.125625 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -33.546 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -543.093049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.093049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.256158 (E_RNA) where: Base-Base interactions energy: -384.624 where: short stacking energy: -153.614 Base-Backbone interact. energy: -0.001 local terms energy: -158.631271 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -49.834 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: 105 Temperature: 0.950000 Total energy: -526.466773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.466773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.108049 (E_RNA) where: Base-Base interactions energy: -358.011 where: short stacking energy: -139.205 Base-Backbone interact. energy: -0.003 local terms energy: -169.094026 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -48.855 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: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -515.344771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.344771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.519331 (E_RNA) where: Base-Base interactions energy: -362.696 where: short stacking energy: -139.178 Base-Backbone interact. energy: -0.399 local terms energy: -153.642389 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -479.769567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.769567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.944967 (E_RNA) where: Base-Base interactions energy: -338.452 where: short stacking energy: -127.312 Base-Backbone interact. energy: -0.435 local terms energy: -143.058212 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -454.538958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.538958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.472106 (E_RNA) where: Base-Base interactions energy: -326.548 where: short stacking energy: -125.629 Base-Backbone interact. energy: -0.614 local terms energy: -131.309950 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -450.801263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.801263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.747673 (E_RNA) where: Base-Base interactions energy: -312.174 where: short stacking energy: -113.021 Base-Backbone interact. energy: -0.864 local terms energy: -139.229099 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -33.074 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -429.583867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.583867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.731895 (E_RNA) where: Base-Base interactions energy: -302.700 where: short stacking energy: -103.700 Base-Backbone interact. energy: -1.274 local terms energy: -126.757329 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -34.056 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -411.005387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.005387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.891166 (E_RNA) where: Base-Base interactions energy: -298.533 where: short stacking energy: -100.634 Base-Backbone interact. energy: -1.197 local terms energy: -113.161219 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -356.162366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.162366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.793194 (E_RNA) where: Base-Base interactions energy: -257.545 where: short stacking energy: -88.324 Base-Backbone interact. energy: 0.870 local terms energy: -102.118039 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -421.365277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.365277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.959159 (E_RNA) where: Base-Base interactions energy: -293.610 where: short stacking energy: -110.002 Base-Backbone interact. energy: -2.105 local terms energy: -127.244929 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -33.692 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: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -541.674746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.674746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.032494 (E_RNA) where: Base-Base interactions energy: -371.750 where: short stacking energy: -148.898 Base-Backbone interact. energy: -0.045 local terms energy: -170.619183 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -527.732926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.732926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.226743 (E_RNA) where: Base-Base interactions energy: -374.626 where: short stacking energy: -151.715 Base-Backbone interact. energy: -0.008 local terms energy: -153.593318 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -499.065580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.065580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.489838 (E_RNA) where: Base-Base interactions energy: -347.700 where: short stacking energy: -126.207 Base-Backbone interact. energy: -0.294 local terms energy: -151.520648 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -468.829397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.829397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.953631 (E_RNA) where: Base-Base interactions energy: -325.697 where: short stacking energy: -116.783 Base-Backbone interact. energy: -0.045 local terms energy: -145.211875 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -488.333834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.333834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.976718 (E_RNA) where: Base-Base interactions energy: -357.246 where: short stacking energy: -137.899 Base-Backbone interact. energy: -1.279 local terms energy: -130.451556 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -462.939875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.939875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.387312 (E_RNA) where: Base-Base interactions energy: -341.222 where: short stacking energy: -125.534 Base-Backbone interact. energy: -0.560 local terms energy: -123.030110 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -462.491495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.491495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.623175 (E_RNA) where: Base-Base interactions energy: -328.770 where: short stacking energy: -119.040 Base-Backbone interact. energy: -0.322 local terms energy: -133.530506 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -35.676 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: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -419.154077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.154077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.781418 (E_RNA) where: Base-Base interactions energy: -292.699 where: short stacking energy: -108.698 Base-Backbone interact. energy: -0.081 local terms energy: -133.000964 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 6.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -418.966539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.966539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.862036 (E_RNA) where: Base-Base interactions energy: -292.356 where: short stacking energy: -113.206 Base-Backbone interact. energy: -1.140 local terms energy: -127.366546 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -363.045841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.045841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.394643 (E_RNA) where: Base-Base interactions energy: -262.227 where: short stacking energy: -92.410 Base-Backbone interact. energy: 0.268 local terms energy: -109.341754 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.907 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -544.957186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.957186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.773992 (E_RNA) where: Base-Base interactions energy: -378.650 where: short stacking energy: -149.365 Base-Backbone interact. energy: -0.500 local terms energy: -166.624161 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -48.565 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: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -531.176842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.176842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.425892 (E_RNA) where: Base-Base interactions energy: -371.892 where: short stacking energy: -146.270 Base-Backbone interact. energy: -0.001 local terms energy: -159.532654 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -46.542 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: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -501.147195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.147195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.715547 (E_RNA) where: Base-Base interactions energy: -357.468 where: short stacking energy: -132.983 Base-Backbone interact. energy: -0.279 local terms energy: -144.659234 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -477.642072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.642072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.294060 (E_RNA) where: Base-Base interactions energy: -332.242 where: short stacking energy: -125.607 Base-Backbone interact. energy: -0.040 local terms energy: -147.011817 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -480.547577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.547577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.201996 (E_RNA) where: Base-Base interactions energy: -346.297 where: short stacking energy: -128.331 Base-Backbone interact. energy: -0.554 local terms energy: -134.351448 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -474.076732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.076732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.598771 (E_RNA) where: Base-Base interactions energy: -339.656 where: short stacking energy: -123.401 Base-Backbone interact. energy: 2.704 local terms energy: -137.647445 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -456.207120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.207120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.014264 (E_RNA) where: Base-Base interactions energy: -328.483 where: short stacking energy: -128.594 Base-Backbone interact. energy: 1.256 local terms energy: -129.787298 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -35.492 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: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -423.811183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.811183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.696335 (E_RNA) where: Base-Base interactions energy: -303.798 where: short stacking energy: -115.235 Base-Backbone interact. energy: 1.142 local terms energy: -124.040336 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -30.205 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -421.915462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.915462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.147027 (E_RNA) where: Base-Base interactions energy: -292.663 where: short stacking energy: -112.938 Base-Backbone interact. energy: -0.057 local terms energy: -133.427641 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -371.497966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.497966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.108633 (E_RNA) where: Base-Base interactions energy: -257.363 where: short stacking energy: -95.986 Base-Backbone interact. energy: 1.500 local terms energy: -126.321636 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 10.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -535.757363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.757363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.011470 (E_RNA) where: Base-Base interactions energy: -374.585 where: short stacking energy: -143.417 Base-Backbone interact. energy: -0.003 local terms energy: -161.423540 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -48.002 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: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -540.921404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.921404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.246271 (E_RNA) where: Base-Base interactions energy: -369.838 where: short stacking energy: -143.266 Base-Backbone interact. energy: 0.293 local terms energy: -171.701356 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -501.674251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.674251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.069654 (E_RNA) where: Base-Base interactions energy: -350.165 where: short stacking energy: -137.932 Base-Backbone interact. energy: -0.378 local terms energy: -151.526316 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -480.455404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.455404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.768126 (E_RNA) where: Base-Base interactions energy: -345.603 where: short stacking energy: -130.306 Base-Backbone interact. energy: -0.063 local terms energy: -136.101817 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -475.925842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.925842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.529386 (E_RNA) where: Base-Base interactions energy: -348.257 where: short stacking energy: -127.779 Base-Backbone interact. energy: 1.963 local terms energy: -130.235113 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -476.358746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.358746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.464501 (E_RNA) where: Base-Base interactions energy: -348.585 where: short stacking energy: -135.403 Base-Backbone interact. energy: 1.647 local terms energy: -130.526820 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -434.652762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.652762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.076540 (E_RNA) where: Base-Base interactions energy: -326.752 where: short stacking energy: -109.578 Base-Backbone interact. energy: -1.429 local terms energy: -106.896034 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -34.872 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: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -451.724097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.724097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.312498 (E_RNA) where: Base-Base interactions energy: -332.640 where: short stacking energy: -130.270 Base-Backbone interact. energy: 5.553 local terms energy: -126.226270 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -36.956 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: 108 Temperature: 1.300000 Total energy: -353.632636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.632636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.549799 (E_RNA) where: Base-Base interactions energy: -246.383 where: short stacking energy: -94.288 Base-Backbone interact. energy: -0.946 local terms energy: -117.676443 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -29.769 Dist. restrs. and SS energy: 7.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.456 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -400.334453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.334453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.809006 (E_RNA) where: Base-Base interactions energy: -293.106 where: short stacking energy: -105.576 Base-Backbone interact. energy: -0.180 local terms energy: -109.523486 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -28.487 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -539.352791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.352791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.707753 (E_RNA) where: Base-Base interactions energy: -376.997 where: short stacking energy: -152.362 Base-Backbone interact. energy: -0.002 local terms energy: -162.709164 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -532.840584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.840584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.091728 (E_RNA) where: Base-Base interactions energy: -371.682 where: short stacking energy: -146.687 Base-Backbone interact. energy: -0.061 local terms energy: -161.348823 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -47.393 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: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -502.420480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.420480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.810190 (E_RNA) where: Base-Base interactions energy: -348.082 where: short stacking energy: -134.033 Base-Backbone interact. energy: -0.285 local terms energy: -154.862435 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -496.867760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.867760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.495700 (E_RNA) where: Base-Base interactions energy: -351.506 where: short stacking energy: -138.490 Base-Backbone interact. energy: 2.119 local terms energy: -149.108432 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -460.080919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.080919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.973890 (E_RNA) where: Base-Base interactions energy: -329.874 where: short stacking energy: -126.531 Base-Backbone interact. energy: 2.322 local terms energy: -133.422307 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -36.828 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: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -445.655534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.655534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.911775 (E_RNA) where: Base-Base interactions energy: -314.873 where: short stacking energy: -120.419 Base-Backbone interact. energy: -1.744 local terms energy: -131.295062 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -465.110039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.110039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.368134 (E_RNA) where: Base-Base interactions energy: -331.869 where: short stacking energy: -118.007 Base-Backbone interact. energy: 0.613 local terms energy: -135.112012 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -452.894803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.894803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.576552 (E_RNA) where: Base-Base interactions energy: -324.503 where: short stacking energy: -122.419 Base-Backbone interact. energy: 4.463 local terms energy: -135.536470 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -356.475318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.475318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.995508 (E_RNA) where: Base-Base interactions energy: -262.122 where: short stacking energy: -89.315 Base-Backbone interact. energy: 2.631 local terms energy: -104.504863 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: 7.520 (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: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -404.831999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.831999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.816137 (E_RNA) where: Base-Base interactions energy: -300.558 where: short stacking energy: -104.266 Base-Backbone interact. energy: -0.014 local terms energy: -111.243461 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: 6.984 (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: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -546.445478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.445478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.939827 (E_RNA) where: Base-Base interactions energy: -380.302 where: short stacking energy: -152.060 Base-Backbone interact. energy: -0.001 local terms energy: -166.637518 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -52.308 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: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -537.284591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.284591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.864991 (E_RNA) where: Base-Base interactions energy: -383.093 where: short stacking energy: -156.202 Base-Backbone interact. energy: -0.007 local terms energy: -154.765208 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -50.812 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: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -509.365458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.365458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.762564 (E_RNA) where: Base-Base interactions energy: -361.802 where: short stacking energy: -144.681 Base-Backbone interact. energy: -0.608 local terms energy: -147.856290 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -487.258451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.258451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.017917 (E_RNA) where: Base-Base interactions energy: -355.558 where: short stacking energy: -127.747 Base-Backbone interact. energy: 4.547 local terms energy: -137.007091 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -37.481 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: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -457.141386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.141386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.861921 (E_RNA) where: Base-Base interactions energy: -333.808 where: short stacking energy: -117.777 Base-Backbone interact. energy: -0.373 local terms energy: -123.680451 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -32.168 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: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -444.739807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.739807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.196470 (E_RNA) where: Base-Base interactions energy: -323.646 where: short stacking energy: -121.057 Base-Backbone interact. energy: -0.352 local terms energy: -123.198537 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -33.679 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -441.761679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.761679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.669166 (E_RNA) where: Base-Base interactions energy: -322.610 where: short stacking energy: -120.224 Base-Backbone interact. energy: 4.821 local terms energy: -125.713946 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -31.772 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -447.249274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.249274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.352044 (E_RNA) where: Base-Base interactions energy: -326.200 where: short stacking energy: -126.321 Base-Backbone interact. energy: -0.634 local terms energy: -121.517434 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -407.419531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.419531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.312936 (E_RNA) where: Base-Base interactions energy: -293.816 where: short stacking energy: -110.324 Base-Backbone interact. energy: -0.934 local terms energy: -119.095303 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -35.870 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -355.688960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.688960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.099663 (E_RNA) where: Base-Base interactions energy: -260.217 where: short stacking energy: -94.535 Base-Backbone interact. energy: -0.800 local terms energy: -106.082327 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -25.118 Dist. restrs. and SS energy: 11.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -544.091621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.091621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.200392 (E_RNA) where: Base-Base interactions energy: -383.004 where: short stacking energy: -147.309 Base-Backbone interact. energy: -0.330 local terms energy: -160.866327 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -533.465445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.465445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.734234 (E_RNA) where: Base-Base interactions energy: -379.935 where: short stacking energy: -148.946 Base-Backbone interact. energy: -0.007 local terms energy: -154.598584 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -501.441457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.441457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.669862 (E_RNA) where: Base-Base interactions energy: -366.740 where: short stacking energy: -137.474 Base-Backbone interact. energy: -0.548 local terms energy: -134.381496 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -482.026300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.026300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.967257 (E_RNA) where: Base-Base interactions energy: -346.181 where: short stacking energy: -129.640 Base-Backbone interact. energy: -1.188 local terms energy: -137.597710 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -475.618669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.618669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.197062 (E_RNA) where: Base-Base interactions energy: -346.239 where: short stacking energy: -122.498 Base-Backbone interact. energy: -0.118 local terms energy: -129.839712 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -41.762 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: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -456.995300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.995300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.155415 (E_RNA) where: Base-Base interactions energy: -324.988 where: short stacking energy: -124.842 Base-Backbone interact. energy: -0.705 local terms energy: -132.461566 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -36.605 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -420.546414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.546414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.423302 (E_RNA) where: Base-Base interactions energy: -298.662 where: short stacking energy: -106.953 Base-Backbone interact. energy: -1.219 local terms energy: -123.621307 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -29.518 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -445.690646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.690646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.750327 (E_RNA) where: Base-Base interactions energy: -323.478 where: short stacking energy: -123.071 Base-Backbone interact. energy: 3.021 local terms energy: -127.293369 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -427.149940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.149940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.124233 (E_RNA) where: Base-Base interactions energy: -306.685 where: short stacking energy: -119.042 Base-Backbone interact. energy: 1.211 local terms energy: -125.650730 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: 3.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -347.548683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.548683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.144526 (E_RNA) where: Base-Base interactions energy: -251.813 where: short stacking energy: -77.660 Base-Backbone interact. energy: -0.374 local terms energy: -100.957968 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -22.535 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -541.412767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.412767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.625065 (E_RNA) where: Base-Base interactions energy: -382.348 where: short stacking energy: -153.049 Base-Backbone interact. energy: -0.101 local terms energy: -162.615631 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.440 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -533.726006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.726006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.269705 (E_RNA) where: Base-Base interactions energy: -373.027 where: short stacking energy: -146.922 Base-Backbone interact. energy: -0.003 local terms energy: -161.239709 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -486.682438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.682438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.606669 (E_RNA) where: Base-Base interactions energy: -354.449 where: short stacking energy: -130.142 Base-Backbone interact. energy: 1.322 local terms energy: -134.479592 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -490.035334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.035334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.104837 (E_RNA) where: Base-Base interactions energy: -349.790 where: short stacking energy: -133.317 Base-Backbone interact. energy: -0.481 local terms energy: -139.833889 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -41.874 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: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -473.641438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.641438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.133423 (E_RNA) where: Base-Base interactions energy: -339.226 where: short stacking energy: -121.690 Base-Backbone interact. energy: -0.255 local terms energy: -134.651974 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -456.070028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.070028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.419099 (E_RNA) where: Base-Base interactions energy: -329.061 where: short stacking energy: -122.199 Base-Backbone interact. energy: -0.178 local terms energy: -128.180116 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -32.754 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -453.310136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.310136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.925470 (E_RNA) where: Base-Base interactions energy: -325.071 where: short stacking energy: -115.555 Base-Backbone interact. energy: 1.351 local terms energy: -131.208626 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -444.376017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.376017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.679189 (E_RNA) where: Base-Base interactions energy: -316.331 where: short stacking energy: -113.052 Base-Backbone interact. energy: -2.337 local terms energy: -128.011059 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -33.024 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -481.412670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.412670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.767339 (E_RNA) where: Base-Base interactions energy: -348.549 where: short stacking energy: -136.016 Base-Backbone interact. energy: -0.089 local terms energy: -133.129539 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -339.229721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.229721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.621418 (E_RNA) where: Base-Base interactions energy: -248.858 where: short stacking energy: -97.852 Base-Backbone interact. energy: 0.213 local terms energy: -103.244574 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 11.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -541.366485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.366485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.775445 (E_RNA) where: Base-Base interactions energy: -376.075 where: short stacking energy: -148.824 Base-Backbone interact. energy: -0.005 local terms energy: -165.742240 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -536.227431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.227431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.372555 (E_RNA) where: Base-Base interactions energy: -369.109 where: short stacking energy: -140.559 Base-Backbone interact. energy: -0.004 local terms energy: -168.958303 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.699 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -487.687702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.687702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.450865 (E_RNA) where: Base-Base interactions energy: -343.741 where: short stacking energy: -131.762 Base-Backbone interact. energy: -0.897 local terms energy: -143.812050 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -513.494763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.494763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.660198 (E_RNA) where: Base-Base interactions energy: -359.331 where: short stacking energy: -138.069 Base-Backbone interact. energy: -0.394 local terms energy: -153.935011 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -473.925264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.925264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.541689 (E_RNA) where: Base-Base interactions energy: -342.665 where: short stacking energy: -122.716 Base-Backbone interact. energy: -0.145 local terms energy: -135.979752 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -466.737101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.737101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.081093 (E_RNA) where: Base-Base interactions energy: -341.662 where: short stacking energy: -127.592 Base-Backbone interact. energy: -0.930 local terms energy: -124.725218 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -444.210978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.210978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.664544 (E_RNA) where: Base-Base interactions energy: -320.518 where: short stacking energy: -122.472 Base-Backbone interact. energy: 1.711 local terms energy: -126.857910 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -489.268603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.268603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.911747 (E_RNA) where: Base-Base interactions energy: -348.764 where: short stacking energy: -133.650 Base-Backbone interact. energy: -0.072 local terms energy: -141.075430 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -447.227408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.227408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.556116 (E_RNA) where: Base-Base interactions energy: -316.450 where: short stacking energy: -112.837 Base-Backbone interact. energy: 4.731 local terms energy: -136.837273 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -322.830707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.830707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.468796 (E_RNA) where: Base-Base interactions energy: -245.126 where: short stacking energy: -80.067 Base-Backbone interact. energy: -0.530 local terms energy: -81.813322 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -4.523 tors. eta vs tors. theta energy: -21.981 Dist. restrs. and SS energy: 4.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -541.542371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.542371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.769416 (E_RNA) where: Base-Base interactions energy: -388.856 where: short stacking energy: -146.211 Base-Backbone interact. energy: -0.580 local terms energy: -152.333442 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -49.042 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: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -537.022051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.022051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.376911 (E_RNA) where: Base-Base interactions energy: -369.351 where: short stacking energy: -148.092 Base-Backbone interact. energy: -0.014 local terms energy: -168.012409 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -49.057 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: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -508.354504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.354504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.613518 (E_RNA) where: Base-Base interactions energy: -366.302 where: short stacking energy: -143.290 Base-Backbone interact. energy: -0.602 local terms energy: -141.709744 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -44.983 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: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -467.706935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.706935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.323024 (E_RNA) where: Base-Base interactions energy: -337.028 where: short stacking energy: -127.696 Base-Backbone interact. energy: -0.992 local terms energy: -131.302834 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -38.728 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: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -476.783901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.783901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.515441 (E_RNA) where: Base-Base interactions energy: -337.743 where: short stacking energy: -134.093 Base-Backbone interact. energy: -0.469 local terms energy: -139.302946 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -40.703 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -466.985498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.985498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.856229 (E_RNA) where: Base-Base interactions energy: -338.582 where: short stacking energy: -119.865 Base-Backbone interact. energy: 1.855 local terms energy: -131.129198 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -500.279438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.279438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.601938 (E_RNA) where: Base-Base interactions energy: -358.014 where: short stacking energy: -135.636 Base-Backbone interact. energy: -0.177 local terms energy: -142.410716 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -439.298554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.298554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.221179 (E_RNA) where: Base-Base interactions energy: -315.039 where: short stacking energy: -118.160 Base-Backbone interact. energy: 1.596 local terms energy: -129.777738 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -436.456611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.456611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.869440 (E_RNA) where: Base-Base interactions energy: -308.502 where: short stacking energy: -119.662 Base-Backbone interact. energy: -0.437 local terms energy: -128.929798 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -322.435964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.435964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.578816 (E_RNA) where: Base-Base interactions energy: -234.986 where: short stacking energy: -80.143 Base-Backbone interact. energy: 0.736 local terms energy: -99.392895 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 5.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.065 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -531.374952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.374952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.725667 (E_RNA) where: Base-Base interactions energy: -373.308 where: short stacking energy: -150.053 Base-Backbone interact. energy: -0.007 local terms energy: -158.410267 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -46.087 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: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -529.838339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.838339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.544036 (E_RNA) where: Base-Base interactions energy: -373.802 where: short stacking energy: -146.644 Base-Backbone interact. energy: 1.165 local terms energy: -158.147633 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -509.174244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.174244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.468529 (E_RNA) where: Base-Base interactions energy: -360.513 where: short stacking energy: -136.804 Base-Backbone interact. energy: -0.559 local terms energy: -148.396988 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -42.746 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -511.387618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.387618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.764424 (E_RNA) where: Base-Base interactions energy: -361.112 where: short stacking energy: -131.817 Base-Backbone interact. energy: 0.664 local terms energy: -151.316686 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -477.546018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.546018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.849817 (E_RNA) where: Base-Base interactions energy: -338.551 where: short stacking energy: -130.280 Base-Backbone interact. energy: -0.070 local terms energy: -139.228566 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -35.881 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: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -499.800084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.800084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.268071 (E_RNA) where: Base-Base interactions energy: -350.050 where: short stacking energy: -134.939 Base-Backbone interact. energy: -0.023 local terms energy: -150.194360 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -449.280474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.280474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.705709 (E_RNA) where: Base-Base interactions energy: -314.049 where: short stacking energy: -109.916 Base-Backbone interact. energy: -0.740 local terms energy: -139.291466 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -440.739262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.739262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.093823 (E_RNA) where: Base-Base interactions energy: -319.406 where: short stacking energy: -119.118 Base-Backbone interact. energy: 0.489 local terms energy: -124.725347 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -13.077 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -422.108040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.108040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.118870 (E_RNA) where: Base-Base interactions energy: -303.145 where: short stacking energy: -110.124 Base-Backbone interact. energy: -1.009 local terms energy: -118.964843 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -33.420 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -328.405024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.405024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.405349 (E_RNA) where: Base-Base interactions energy: -237.447 where: short stacking energy: -83.173 Base-Backbone interact. energy: -0.123 local terms energy: -99.835174 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -19.378 Dist. restrs. and SS energy: 9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -540.243415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.243415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.307491 (E_RNA) where: Base-Base interactions energy: -381.990 where: short stacking energy: -148.817 Base-Backbone interact. energy: -0.002 local terms energy: -158.315938 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -538.378821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.378821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.563029 (E_RNA) where: Base-Base interactions energy: -378.608 where: short stacking energy: -146.381 Base-Backbone interact. energy: -0.000 local terms energy: -161.485717 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -485.397813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.397813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.929523 (E_RNA) where: Base-Base interactions energy: -343.649 where: short stacking energy: -128.675 Base-Backbone interact. energy: -0.688 local terms energy: -142.556432 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -510.392567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.392567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.065704 (E_RNA) where: Base-Base interactions energy: -358.489 where: short stacking energy: -138.189 Base-Backbone interact. energy: -0.445 local terms energy: -152.132640 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -42.974 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: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -519.016619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.016619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.585263 (E_RNA) where: Base-Base interactions energy: -361.902 where: short stacking energy: -144.480 Base-Backbone interact. energy: -0.011 local terms energy: -157.672503 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -474.207792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.207792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.819016 (E_RNA) where: Base-Base interactions energy: -326.045 where: short stacking energy: -117.730 Base-Backbone interact. energy: -0.619 local terms energy: -148.155030 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -35.953 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: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -441.030311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.030311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.342277 (E_RNA) where: Base-Base interactions energy: -327.095 where: short stacking energy: -119.508 Base-Backbone interact. energy: 3.292 local terms energy: -118.538870 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -32.100 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -451.582235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.582235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.006720 (E_RNA) where: Base-Base interactions energy: -331.683 where: short stacking energy: -120.385 Base-Backbone interact. energy: 0.105 local terms energy: -121.428490 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -422.033224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.033224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.167445 (E_RNA) where: Base-Base interactions energy: -294.689 where: short stacking energy: -101.949 Base-Backbone interact. energy: 0.778 local terms energy: -130.257081 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -336.473033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.473033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.032466 (E_RNA) where: Base-Base interactions energy: -246.971 where: short stacking energy: -83.200 Base-Backbone interact. energy: -1.351 local terms energy: -93.709944 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -12.682 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -21.066 Dist. restrs. and SS energy: 5.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -540.316796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.316796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.553792 (E_RNA) where: Base-Base interactions energy: -375.268 where: short stacking energy: -148.954 Base-Backbone interact. energy: -0.002 local terms energy: -165.283280 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -47.158 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: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -541.016322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.016322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.521276 (E_RNA) where: Base-Base interactions energy: -382.220 where: short stacking energy: -145.856 Base-Backbone interact. energy: -0.033 local terms energy: -159.497078 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.505 (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: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -483.997175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.997175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.114325 (E_RNA) where: Base-Base interactions energy: -346.753 where: short stacking energy: -127.782 Base-Backbone interact. energy: 0.279 local terms energy: -140.301090 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -510.232688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.232688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.679466 (E_RNA) where: Base-Base interactions energy: -365.181 where: short stacking energy: -142.840 Base-Backbone interact. energy: -0.093 local terms energy: -145.405203 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -47.470 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: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -500.534099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.534099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.141284 (E_RNA) where: Base-Base interactions energy: -355.144 where: short stacking energy: -133.194 Base-Backbone interact. energy: -0.690 local terms energy: -145.467775 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -456.677472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.677472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.619965 (E_RNA) where: Base-Base interactions energy: -316.868 where: short stacking energy: -109.282 Base-Backbone interact. energy: -0.605 local terms energy: -141.146805 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -36.608 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: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -436.797010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.797010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.548006 (E_RNA) where: Base-Base interactions energy: -312.489 where: short stacking energy: -118.641 Base-Backbone interact. energy: -0.849 local terms energy: -127.209392 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -452.138701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.138701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.803323 (E_RNA) where: Base-Base interactions energy: -321.889 where: short stacking energy: -123.522 Base-Backbone interact. energy: -0.984 local terms energy: -129.930762 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -35.055 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: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -440.895936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.895936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.189968 (E_RNA) where: Base-Base interactions energy: -309.563 where: short stacking energy: -114.194 Base-Backbone interact. energy: 2.579 local terms energy: -135.535769 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -323.172090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.172090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.075915 (E_RNA) where: Base-Base interactions energy: -224.182 where: short stacking energy: -90.674 Base-Backbone interact. energy: -1.795 local terms energy: -106.099366 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -22.211 Dist. restrs. and SS energy: 8.904 (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: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -540.447134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.447134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.863990 (E_RNA) where: Base-Base interactions energy: -378.566 where: short stacking energy: -152.317 Base-Backbone interact. energy: -0.000 local terms energy: -162.298241 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -48.776 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: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -532.401607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.401607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.618049 (E_RNA) where: Base-Base interactions energy: -378.022 where: short stacking energy: -149.155 Base-Backbone interact. energy: -0.053 local terms energy: -155.367665 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -517.947486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.947486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.387952 (E_RNA) where: Base-Base interactions energy: -374.437 where: short stacking energy: -144.752 Base-Backbone interact. energy: -0.002 local terms energy: -143.948501 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -42.773 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: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -483.583144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.583144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.967502 (E_RNA) where: Base-Base interactions energy: -358.568 where: short stacking energy: -131.653 Base-Backbone interact. energy: -1.209 local terms energy: -128.050759 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.861 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -487.930827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.930827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.527456 (E_RNA) where: Base-Base interactions energy: -353.375 where: short stacking energy: -128.795 Base-Backbone interact. energy: -0.200 local terms energy: -134.952319 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -37.849 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: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -447.788395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.788395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.683033 (E_RNA) where: Base-Base interactions energy: -329.465 where: short stacking energy: -118.799 Base-Backbone interact. energy: 1.507 local terms energy: -124.724594 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -446.134362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.134362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.617066 (E_RNA) where: Base-Base interactions energy: -331.768 where: short stacking energy: -119.839 Base-Backbone interact. energy: 4.752 local terms energy: -127.467370 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.866 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -421.367466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.367466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.200734 (E_RNA) where: Base-Base interactions energy: -307.719 where: short stacking energy: -111.478 Base-Backbone interact. energy: 2.591 local terms energy: -118.072679 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -27.694 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -430.496091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.496091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.435419 (E_RNA) where: Base-Base interactions energy: -308.009 where: short stacking energy: -116.556 Base-Backbone interact. energy: 1.461 local terms energy: -125.887963 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -33.752 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: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -314.030691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.030691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.996733 (E_RNA) where: Base-Base interactions energy: -210.484 where: short stacking energy: -80.391 Base-Backbone interact. energy: -0.144 local terms energy: -115.050134 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -23.274 Dist. restrs. and SS energy: 9.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -543.677019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.677019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.808105 (E_RNA) where: Base-Base interactions energy: -383.874 where: short stacking energy: -153.081 Base-Backbone interact. energy: -0.202 local terms energy: -159.731778 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -530.031458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.031458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.476470 (E_RNA) where: Base-Base interactions energy: -379.053 where: short stacking energy: -151.040 Base-Backbone interact. energy: -0.001 local terms energy: -151.422112 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -521.238585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.238585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.706254 (E_RNA) where: Base-Base interactions energy: -364.300 where: short stacking energy: -142.688 Base-Backbone interact. energy: -0.001 local terms energy: -157.405008 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -494.175694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.175694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.485382 (E_RNA) where: Base-Base interactions energy: -348.495 where: short stacking energy: -128.295 Base-Backbone interact. energy: -0.307 local terms energy: -145.726970 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -478.972833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.972833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.405994 (E_RNA) where: Base-Base interactions energy: -342.128 where: short stacking energy: -126.825 Base-Backbone interact. energy: 2.757 local terms energy: -141.008581 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -454.410010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.410010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.327561 (E_RNA) where: Base-Base interactions energy: -331.010 where: short stacking energy: -123.027 Base-Backbone interact. energy: -1.375 local terms energy: -122.942898 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -463.665041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.665041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.699879 (E_RNA) where: Base-Base interactions energy: -335.614 where: short stacking energy: -123.632 Base-Backbone interact. energy: -1.845 local terms energy: -127.241394 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -429.527923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.527923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.339614 (E_RNA) where: Base-Base interactions energy: -307.917 where: short stacking energy: -119.208 Base-Backbone interact. energy: 0.404 local terms energy: -125.826458 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -426.032022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.032022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.114159 (E_RNA) where: Base-Base interactions energy: -310.739 where: short stacking energy: -107.603 Base-Backbone interact. energy: 1.454 local terms energy: -120.828975 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -326.103047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.103047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.087191 (E_RNA) where: Base-Base interactions energy: -229.668 where: short stacking energy: -80.785 Base-Backbone interact. energy: -1.303 local terms energy: -106.116431 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -21.853 Dist. restrs. and SS energy: 10.984 (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: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -530.733390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.733390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.990310 (E_RNA) where: Base-Base interactions energy: -378.286 where: short stacking energy: -143.832 Base-Backbone interact. energy: -0.025 local terms energy: -152.678950 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -44.215 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: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -534.370967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.370967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.603102 (E_RNA) where: Base-Base interactions energy: -383.417 where: short stacking energy: -156.255 Base-Backbone interact. energy: -0.060 local terms energy: -151.126760 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -527.140213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.140213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.336006 (E_RNA) where: Base-Base interactions energy: -367.524 where: short stacking energy: -142.066 Base-Backbone interact. energy: -0.014 local terms energy: -161.004506 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -507.496718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.496718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.000397 (E_RNA) where: Base-Base interactions energy: -359.111 where: short stacking energy: -137.492 Base-Backbone interact. energy: -0.336 local terms energy: -149.858577 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -465.227898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.227898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.449824 (E_RNA) where: Base-Base interactions energy: -344.501 where: short stacking energy: -116.965 Base-Backbone interact. energy: 0.813 local terms energy: -123.762473 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -462.112613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.112613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.767787 (E_RNA) where: Base-Base interactions energy: -335.729 where: short stacking energy: -120.110 Base-Backbone interact. energy: -1.193 local terms energy: -126.845664 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -464.811788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.811788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.141760 (E_RNA) where: Base-Base interactions energy: -330.034 where: short stacking energy: -122.493 Base-Backbone interact. energy: 1.092 local terms energy: -139.755835 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.556 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -440.979731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.979731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.812216 (E_RNA) where: Base-Base interactions energy: -320.805 where: short stacking energy: -124.669 Base-Backbone interact. energy: -0.348 local terms energy: -121.659115 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -423.287918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.287918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.716047 (E_RNA) where: Base-Base interactions energy: -308.333 where: short stacking energy: -118.452 Base-Backbone interact. energy: 2.451 local terms energy: -121.834722 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -30.333 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -295.560662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.560662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.429631 (E_RNA) where: Base-Base interactions energy: -218.297 where: short stacking energy: -85.198 Base-Backbone interact. energy: 8.201 local terms energy: -103.333738 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -18.654 Dist. restrs. and SS energy: 17.869 (S_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: 121 Temperature: 0.900000 Total energy: -529.027671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.027671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.372912 (E_RNA) where: Base-Base interactions energy: -382.598 where: short stacking energy: -152.011 Base-Backbone interact. energy: -0.007 local terms energy: -146.768497 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -526.174767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.174767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.345541 (E_RNA) where: Base-Base interactions energy: -367.413 where: short stacking energy: -144.028 Base-Backbone interact. energy: -0.115 local terms energy: -159.608666 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -525.272022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.272022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.477508 (E_RNA) where: Base-Base interactions energy: -379.559 where: short stacking energy: -152.154 Base-Backbone interact. energy: -0.002 local terms energy: -145.915598 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -516.084193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.084193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.544608 (E_RNA) where: Base-Base interactions energy: -365.094 where: short stacking energy: -146.660 Base-Backbone interact. energy: -0.407 local terms energy: -151.265032 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -473.104668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.104668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.584539 (E_RNA) where: Base-Base interactions energy: -340.152 where: short stacking energy: -123.623 Base-Backbone interact. energy: 0.324 local terms energy: -133.756129 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -461.277040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.277040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.298581 (E_RNA) where: Base-Base interactions energy: -324.167 where: short stacking energy: -119.452 Base-Backbone interact. energy: -0.496 local terms energy: -138.277509 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -432.312413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.312413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.734335 (E_RNA) where: Base-Base interactions energy: -311.416 where: short stacking energy: -110.012 Base-Backbone interact. energy: -0.744 local terms energy: -126.573752 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -33.972 Dist. restrs. and SS energy: 6.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -430.261117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.261117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.402797 (E_RNA) where: Base-Base interactions energy: -308.530 where: short stacking energy: -114.213 Base-Backbone interact. energy: 0.308 local terms energy: -124.778274 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -32.521 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -417.834007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.834007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.927359 (E_RNA) where: Base-Base interactions energy: -298.529 where: short stacking energy: -107.369 Base-Backbone interact. energy: -0.356 local terms energy: -122.042368 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -281.491959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.491959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.955239 (E_RNA) where: Base-Base interactions energy: -187.655 where: short stacking energy: -62.378 Base-Backbone interact. energy: -0.220 local terms energy: -106.080264 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -14.047 Dist. restrs. and SS energy: 12.463 (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: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -537.585266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.585266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.912238 (E_RNA) where: Base-Base interactions energy: -380.006 where: short stacking energy: -144.946 Base-Backbone interact. energy: -0.007 local terms energy: -158.911742 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -550.453443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.453443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.547978 (E_RNA) where: Base-Base interactions energy: -385.596 where: short stacking energy: -155.655 Base-Backbone interact. energy: -0.605 local terms energy: -164.347329 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -51.518 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: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -534.561665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.561665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.684706 (E_RNA) where: Base-Base interactions energy: -378.197 where: short stacking energy: -145.357 Base-Backbone interact. energy: -0.002 local terms energy: -156.485617 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -494.055502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.055502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.613731 (E_RNA) where: Base-Base interactions energy: -341.549 where: short stacking energy: -127.180 Base-Backbone interact. energy: -0.307 local terms energy: -155.280726 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -41.865 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.523 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -481.066691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.066691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.754218 (E_RNA) where: Base-Base interactions energy: -342.125 where: short stacking energy: -129.099 Base-Backbone interact. energy: -0.706 local terms energy: -138.922724 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -465.856148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.856148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.637836 (E_RNA) where: Base-Base interactions energy: -333.578 where: short stacking energy: -119.593 Base-Backbone interact. energy: 0.786 local terms energy: -133.922136 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -34.345 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -435.181949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.181949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.966846 (E_RNA) where: Base-Base interactions energy: -327.496 where: short stacking energy: -116.536 Base-Backbone interact. energy: 2.804 local terms energy: -112.856833 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -30.438 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -423.319810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.319810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.541633 (E_RNA) where: Base-Base interactions energy: -302.531 where: short stacking energy: -112.755 Base-Backbone interact. energy: -0.134 local terms energy: -129.877264 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -29.420 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: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -326.622493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.622493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.321266 (E_RNA) where: Base-Base interactions energy: -241.512 where: short stacking energy: -82.870 Base-Backbone interact. energy: 1.424 local terms energy: -100.822877 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -20.089 Dist. restrs. and SS energy: 13.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -372.134982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.134982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.663025 (E_RNA) where: Base-Base interactions energy: -272.347 where: short stacking energy: -96.804 Base-Backbone interact. energy: 0.869 local terms energy: -104.184686 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -26.760 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -537.087132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.087132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.187233 (E_RNA) where: Base-Base interactions energy: -384.379 where: short stacking energy: -154.504 Base-Backbone interact. energy: -0.033 local terms energy: -153.632178 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -535.463512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.463512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.981520 (E_RNA) where: Base-Base interactions energy: -375.769 where: short stacking energy: -153.844 Base-Backbone interact. energy: -0.336 local terms energy: -159.876456 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -517.843353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.843353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.024761 (E_RNA) where: Base-Base interactions energy: -368.803 where: short stacking energy: -144.624 Base-Backbone interact. energy: -0.003 local terms energy: -149.218896 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -46.584 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: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -498.822219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.822219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.583779 (E_RNA) where: Base-Base interactions energy: -359.556 where: short stacking energy: -138.907 Base-Backbone interact. energy: -1.454 local terms energy: -139.217424 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -481.040364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.040364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.393758 (E_RNA) where: Base-Base interactions energy: -341.832 where: short stacking energy: -132.766 Base-Backbone interact. energy: -0.294 local terms energy: -139.268499 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -460.410167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.410167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.884207 (E_RNA) where: Base-Base interactions energy: -325.096 where: short stacking energy: -123.240 Base-Backbone interact. energy: -1.379 local terms energy: -137.408955 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -447.247223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.247223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.657851 (E_RNA) where: Base-Base interactions energy: -321.397 where: short stacking energy: -121.094 Base-Backbone interact. energy: 0.052 local terms energy: -130.313063 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 4.411 (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: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -414.669095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.669095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.821589 (E_RNA) where: Base-Base interactions energy: -301.028 where: short stacking energy: -107.425 Base-Backbone interact. energy: 0.797 local terms energy: -119.591468 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -28.689 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -324.051693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.051693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.283200 (E_RNA) where: Base-Base interactions energy: -237.436 where: short stacking energy: -89.871 Base-Backbone interact. energy: 0.943 local terms energy: -101.790208 where: bonds (distance) C4'-P energy: -10.812 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -24.228 Dist. restrs. and SS energy: 14.232 (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: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -333.155686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.155686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.674994 (E_RNA) where: Base-Base interactions energy: -216.916 where: short stacking energy: -98.558 Base-Backbone interact. energy: -1.578 local terms energy: -128.181160 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -30.520 Dist. restrs. and SS energy: 13.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -539.426518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.426518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.538240 (E_RNA) where: Base-Base interactions energy: -381.041 where: short stacking energy: -154.657 Base-Backbone interact. energy: -0.002 local terms energy: -159.980622 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -535.973793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.973793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.232893 (E_RNA) where: Base-Base interactions energy: -373.473 where: short stacking energy: -146.620 Base-Backbone interact. energy: -0.001 local terms energy: -162.758656 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -523.839188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.839188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.054895 (E_RNA) where: Base-Base interactions energy: -373.287 where: short stacking energy: -152.419 Base-Backbone interact. energy: -0.027 local terms energy: -150.741137 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -48.712 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: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -493.562547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.562547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.533085 (E_RNA) where: Base-Base interactions energy: -357.411 where: short stacking energy: -130.582 Base-Backbone interact. energy: -1.604 local terms energy: -135.943572 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -496.830598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.830598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.041572 (E_RNA) where: Base-Base interactions energy: -353.795 where: short stacking energy: -137.551 Base-Backbone interact. energy: -0.181 local terms energy: -143.271214 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -457.025981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.025981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.047761 (E_RNA) where: Base-Base interactions energy: -326.527 where: short stacking energy: -119.681 Base-Backbone interact. energy: 1.996 local terms energy: -133.517103 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -31.495 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -449.614835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.614835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.776082 (E_RNA) where: Base-Base interactions energy: -316.094 where: short stacking energy: -122.326 Base-Backbone interact. energy: 0.795 local terms energy: -137.476673 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -450.551618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.551618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.128942 (E_RNA) where: Base-Base interactions energy: -319.226 where: short stacking energy: -118.095 Base-Backbone interact. energy: -0.056 local terms energy: -132.846943 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -404.202091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.202091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.294099 (E_RNA) where: Base-Base interactions energy: -292.176 where: short stacking energy: -107.016 Base-Backbone interact. energy: -0.064 local terms energy: -114.053634 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -298.547249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.547249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.598680 (E_RNA) where: Base-Base interactions energy: -208.416 where: short stacking energy: -79.675 Base-Backbone interact. energy: 0.252 local terms energy: -98.434335 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -20.140 Dist. restrs. and SS energy: 8.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -549.852461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.852461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.140498 (E_RNA) where: Base-Base interactions energy: -383.130 where: short stacking energy: -152.126 Base-Backbone interact. energy: -0.001 local terms energy: -167.032782 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -538.524118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.524118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.796313 (E_RNA) where: Base-Base interactions energy: -372.720 where: short stacking energy: -151.138 Base-Backbone interact. energy: -0.112 local terms energy: -165.964483 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -523.303716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.303716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.446367 (E_RNA) where: Base-Base interactions energy: -367.273 where: short stacking energy: -145.375 Base-Backbone interact. energy: -0.007 local terms energy: -156.166687 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -47.609 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: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -495.684462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.684462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.158603 (E_RNA) where: Base-Base interactions energy: -353.325 where: short stacking energy: -131.640 Base-Backbone interact. energy: -0.251 local terms energy: -142.582092 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -39.913 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: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -479.794789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.794789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.918280 (E_RNA) where: Base-Base interactions energy: -339.103 where: short stacking energy: -131.520 Base-Backbone interact. energy: 1.707 local terms energy: -143.522351 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -475.089806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.089806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.718458 (E_RNA) where: Base-Base interactions energy: -334.085 where: short stacking energy: -128.041 Base-Backbone interact. energy: -2.039 local terms energy: -139.594705 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -403.089062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.089062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.545092 (E_RNA) where: Base-Base interactions energy: -292.479 where: short stacking energy: -116.818 Base-Backbone interact. energy: -0.330 local terms energy: -121.736407 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 11.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -439.798407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.798407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.753341 (E_RNA) where: Base-Base interactions energy: -324.861 where: short stacking energy: -116.988 Base-Backbone interact. energy: 1.445 local terms energy: -117.337142 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -399.078530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.078530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.434098 (E_RNA) where: Base-Base interactions energy: -290.222 where: short stacking energy: -102.810 Base-Backbone interact. energy: -0.264 local terms energy: -113.948379 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: 5.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -287.287329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.287329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.792863 (E_RNA) where: Base-Base interactions energy: -203.718 where: short stacking energy: -88.100 Base-Backbone interact. energy: -0.673 local terms energy: -97.401883 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -14.864 Dist. restrs. and SS energy: 14.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -545.024396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.024396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.354677 (E_RNA) where: Base-Base interactions energy: -379.367 where: short stacking energy: -153.928 Base-Backbone interact. energy: -0.011 local terms energy: -167.510468 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -543.571239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.571239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.712868 (E_RNA) where: Base-Base interactions energy: -377.522 where: short stacking energy: -148.342 Base-Backbone interact. energy: -0.000 local terms energy: -166.190635 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -48.964 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: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -511.410112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.410112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.124361 (E_RNA) where: Base-Base interactions energy: -368.039 where: short stacking energy: -143.330 Base-Backbone interact. energy: 0.003 local terms energy: -144.088692 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -43.635 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: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -527.728869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.728869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.007786 (E_RNA) where: Base-Base interactions energy: -377.969 where: short stacking energy: -150.616 Base-Backbone interact. energy: -0.208 local terms energy: -149.830558 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -44.827 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: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -460.615008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.615008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.618087 (E_RNA) where: Base-Base interactions energy: -338.002 where: short stacking energy: -117.925 Base-Backbone interact. energy: -0.940 local terms energy: -122.680349 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -33.362 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -457.389204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.389204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.356974 (E_RNA) where: Base-Base interactions energy: -323.117 where: short stacking energy: -122.280 Base-Backbone interact. energy: -1.032 local terms energy: -134.208076 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -35.356 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: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -441.114339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.114339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.032192 (E_RNA) where: Base-Base interactions energy: -302.290 where: short stacking energy: -109.298 Base-Backbone interact. energy: -0.835 local terms energy: -139.907791 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -378.206147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.206147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.808590 (E_RNA) where: Base-Base interactions energy: -276.747 where: short stacking energy: -97.342 Base-Backbone interact. energy: -1.105 local terms energy: -117.957146 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -23.374 Dist. restrs. and SS energy: 17.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -405.553311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.553311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.032068 (E_RNA) where: Base-Base interactions energy: -277.886 where: short stacking energy: -107.282 Base-Backbone interact. energy: -0.025 local terms energy: -133.121681 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -296.805937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.805937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.133885 (E_RNA) where: Base-Base interactions energy: -216.044 where: short stacking energy: -73.153 Base-Backbone interact. energy: -0.870 local terms energy: -94.219242 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -11.268 Dist. restrs. and SS energy: 14.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -533.313818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.313818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.515328 (E_RNA) where: Base-Base interactions energy: -384.661 where: short stacking energy: -154.942 Base-Backbone interact. energy: -0.002 local terms energy: -148.973330 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -545.561854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.561854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.229402 (E_RNA) where: Base-Base interactions energy: -379.587 where: short stacking energy: -155.329 Base-Backbone interact. energy: -0.010 local terms energy: -166.632670 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -50.482 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: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -505.917631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.917631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.210441 (E_RNA) where: Base-Base interactions energy: -361.626 where: short stacking energy: -135.348 Base-Backbone interact. energy: -0.221 local terms energy: -144.915815 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -521.658479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.658479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.183307 (E_RNA) where: Base-Base interactions energy: -369.612 where: short stacking energy: -146.839 Base-Backbone interact. energy: -0.020 local terms energy: -152.551430 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -469.906763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.906763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.007705 (E_RNA) where: Base-Base interactions energy: -325.308 where: short stacking energy: -120.149 Base-Backbone interact. energy: 1.239 local terms energy: -146.937827 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -457.590200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.590200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.865878 (E_RNA) where: Base-Base interactions energy: -324.759 where: short stacking energy: -115.733 Base-Backbone interact. energy: 0.400 local terms energy: -134.506192 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -446.049881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.049881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.694687 (E_RNA) where: Base-Base interactions energy: -322.009 where: short stacking energy: -124.968 Base-Backbone interact. energy: -1.195 local terms energy: -124.490275 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -417.428426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.428426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.728384 (E_RNA) where: Base-Base interactions energy: -296.060 where: short stacking energy: -105.397 Base-Backbone interact. energy: -0.122 local terms energy: -123.546443 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -400.001392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.001392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.663158 (E_RNA) where: Base-Base interactions energy: -285.136 where: short stacking energy: -109.272 Base-Backbone interact. energy: -0.143 local terms energy: -122.384402 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 7.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -254.645927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.645927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.150286 (E_RNA) where: Base-Base interactions energy: -189.603 where: short stacking energy: -69.748 Base-Backbone interact. energy: -0.316 local terms energy: -75.232128 where: bonds (distance) C4'-P energy: -6.040 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -16.909 Dist. restrs. and SS energy: 10.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -541.315951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.315951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.438972 (E_RNA) where: Base-Base interactions energy: -377.870 where: short stacking energy: -149.651 Base-Backbone interact. energy: -0.001 local terms energy: -163.567123 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -530.077309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.077309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.951466 (E_RNA) where: Base-Base interactions energy: -375.378 where: short stacking energy: -153.304 Base-Backbone interact. energy: -0.137 local terms energy: -155.711564 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.874 (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: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -534.926042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.926042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.979838 (E_RNA) where: Base-Base interactions energy: -381.945 where: short stacking energy: -150.021 Base-Backbone interact. energy: -0.004 local terms energy: -153.031268 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -52.205 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: 128 Temperature: 1.050000 Total energy: -500.200023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.200023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.432197 (E_RNA) where: Base-Base interactions energy: -355.959 where: short stacking energy: -139.212 Base-Backbone interact. energy: -0.026 local terms energy: -144.447113 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -42.828 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -469.574818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.574818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.430079 (E_RNA) where: Base-Base interactions energy: -340.129 where: short stacking energy: -122.987 Base-Backbone interact. energy: -1.683 local terms energy: -131.005412 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -464.639607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.639607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.776954 (E_RNA) where: Base-Base interactions energy: -339.589 where: short stacking energy: -121.852 Base-Backbone interact. energy: -1.029 local terms energy: -126.425475 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.266 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -439.615090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.615090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.150010 (E_RNA) where: Base-Base interactions energy: -311.282 where: short stacking energy: -110.360 Base-Backbone interact. energy: 0.598 local terms energy: -131.466674 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -452.160638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.160638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.572585 (E_RNA) where: Base-Base interactions energy: -315.892 where: short stacking energy: -120.455 Base-Backbone interact. energy: -0.825 local terms energy: -137.856171 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -394.354181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.354181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.084125 (E_RNA) where: Base-Base interactions energy: -277.784 where: short stacking energy: -99.078 Base-Backbone interact. energy: -0.119 local terms energy: -123.180849 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 6.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -264.826485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.826485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.134255 (E_RNA) where: Base-Base interactions energy: -180.707 where: short stacking energy: -71.460 Base-Backbone interact. energy: 2.833 local terms energy: -113.261150 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -16.402 Dist. restrs. and SS energy: 26.308 (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: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -544.650361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.650361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.866399 (E_RNA) where: Base-Base interactions energy: -383.768 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.177 local terms energy: -160.922107 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -48.337 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: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -526.855718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.855718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.913221 (E_RNA) where: Base-Base interactions energy: -381.498 where: short stacking energy: -153.803 Base-Backbone interact. energy: -0.065 local terms energy: -145.349601 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -524.488749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.488749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.791770 (E_RNA) where: Base-Base interactions energy: -380.506 where: short stacking energy: -150.969 Base-Backbone interact. energy: -0.003 local terms energy: -145.696228 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -475.032358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.032358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.881144 (E_RNA) where: Base-Base interactions energy: -345.866 where: short stacking energy: -126.240 Base-Backbone interact. energy: 1.449 local terms energy: -131.463752 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -504.961190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.961190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.041032 (E_RNA) where: Base-Base interactions energy: -359.623 where: short stacking energy: -142.609 Base-Backbone interact. energy: -0.257 local terms energy: -146.161189 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -493.358335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.358335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.744392 (E_RNA) where: Base-Base interactions energy: -355.684 where: short stacking energy: -135.675 Base-Backbone interact. energy: -0.021 local terms energy: -138.089817 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -440.233801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.233801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.827995 (E_RNA) where: Base-Base interactions energy: -325.705 where: short stacking energy: -115.300 Base-Backbone interact. energy: -0.019 local terms energy: -124.148943 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -32.474 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -444.519789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.519789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.337360 (E_RNA) where: Base-Base interactions energy: -325.286 where: short stacking energy: -112.910 Base-Backbone interact. energy: 1.487 local terms energy: -121.538911 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -420.282746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.282746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.968399 (E_RNA) where: Base-Base interactions energy: -308.157 where: short stacking energy: -113.640 Base-Backbone interact. energy: 0.983 local terms energy: -118.302322 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -268.271863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.271863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.266894 (E_RNA) where: Base-Base interactions energy: -193.929 where: short stacking energy: -71.691 Base-Backbone interact. energy: 1.084 local terms energy: -86.422026 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -19.639 Dist. restrs. and SS energy: 10.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -538.527374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.527374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.658387 (E_RNA) where: Base-Base interactions energy: -374.169 where: short stacking energy: -147.586 Base-Backbone interact. energy: -0.009 local terms energy: -164.480008 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -543.215750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.215750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.460805 (E_RNA) where: Base-Base interactions energy: -380.035 where: short stacking energy: -153.953 Base-Backbone interact. energy: 0.181 local terms energy: -163.606747 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -530.472928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.472928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.743893 (E_RNA) where: Base-Base interactions energy: -371.950 where: short stacking energy: -148.584 Base-Backbone interact. energy: -0.000 local terms energy: -161.110739 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.317 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -482.483829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.483829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.837244 (E_RNA) where: Base-Base interactions energy: -336.283 where: short stacking energy: -113.964 Base-Backbone interact. energy: -0.747 local terms energy: -145.807569 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -34.190 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -516.110377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.110377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.517369 (E_RNA) where: Base-Base interactions energy: -365.875 where: short stacking energy: -146.910 Base-Backbone interact. energy: -0.003 local terms energy: -150.639103 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -48.605 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: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -491.210193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.210193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.600446 (E_RNA) where: Base-Base interactions energy: -353.018 where: short stacking energy: -135.111 Base-Backbone interact. energy: 1.648 local terms energy: -140.230476 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -449.255758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.255758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.111910 (E_RNA) where: Base-Base interactions energy: -325.792 where: short stacking energy: -116.574 Base-Backbone interact. energy: -1.325 local terms energy: -125.994245 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 3.856 (S_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: 130 Temperature: 1.250000 Total energy: -417.673536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.673536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.987929 (E_RNA) where: Base-Base interactions energy: -309.917 where: short stacking energy: -114.506 Base-Backbone interact. energy: 1.267 local terms energy: -112.117440 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -2.554 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -428.098065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.098065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.275593 (E_RNA) where: Base-Base interactions energy: -310.881 where: short stacking energy: -106.020 Base-Backbone interact. energy: -0.251 local terms energy: -119.143576 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -259.303758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.303758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.308567 (E_RNA) where: Base-Base interactions energy: -185.882 where: short stacking energy: -66.743 Base-Backbone interact. energy: -0.295 local terms energy: -89.131500 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -6.294 Dist. restrs. and SS energy: 16.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -551.202211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.202211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.394127 (E_RNA) where: Base-Base interactions energy: -380.532 where: short stacking energy: -150.064 Base-Backbone interact. energy: -0.002 local terms energy: -171.120823 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -533.649422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.649422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.865124 (E_RNA) where: Base-Base interactions energy: -366.444 where: short stacking energy: -144.427 Base-Backbone interact. energy: -0.133 local terms energy: -167.456816 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -524.710009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.710009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.953215 (E_RNA) where: Base-Base interactions energy: -368.067 where: short stacking energy: -144.869 Base-Backbone interact. energy: -0.000 local terms energy: -156.885838 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -47.728 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: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -522.415769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.415769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.367976 (E_RNA) where: Base-Base interactions energy: -365.936 where: short stacking energy: -148.722 Base-Backbone interact. energy: -0.059 local terms energy: -157.373169 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -467.654719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.654719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.580696 (E_RNA) where: Base-Base interactions energy: -327.665 where: short stacking energy: -122.068 Base-Backbone interact. energy: 0.488 local terms energy: -141.827457 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -33.741 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -515.273028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.273028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.549083 (E_RNA) where: Base-Base interactions energy: -354.612 where: short stacking energy: -142.734 Base-Backbone interact. energy: -0.033 local terms energy: -160.904046 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -47.913 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: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -455.629250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.629250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.419258 (E_RNA) where: Base-Base interactions energy: -323.049 where: short stacking energy: -119.899 Base-Backbone interact. energy: -0.198 local terms energy: -133.745037 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -437.994450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.994450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.315536 (E_RNA) where: Base-Base interactions energy: -313.579 where: short stacking energy: -116.286 Base-Backbone interact. energy: -0.527 local terms energy: -129.209792 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -419.748050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.748050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.025577 (E_RNA) where: Base-Base interactions energy: -295.220 where: short stacking energy: -112.260 Base-Backbone interact. energy: -0.326 local terms energy: -126.982704 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -274.190466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.190466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.489941 (E_RNA) where: Base-Base interactions energy: -197.191 where: short stacking energy: -71.930 Base-Backbone interact. energy: -2.439 local terms energy: -88.859696 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -5.424 tors. eta vs tors. theta energy: -14.322 Dist. restrs. and SS energy: 14.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -536.864791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.864791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.136284 (E_RNA) where: Base-Base interactions energy: -384.369 where: short stacking energy: -151.565 Base-Backbone interact. energy: -0.002 local terms energy: -152.764669 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -46.651 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: 132 Temperature: 0.950000 Total energy: -521.026281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.026281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.550312 (E_RNA) where: Base-Base interactions energy: -366.176 where: short stacking energy: -142.075 Base-Backbone interact. energy: -0.178 local terms energy: -157.368889 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -534.495527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.495527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.758632 (E_RNA) where: Base-Base interactions energy: -386.818 where: short stacking energy: -152.585 Base-Backbone interact. energy: -0.122 local terms energy: -149.771457 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.954 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -512.337589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.337589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.602124 (E_RNA) where: Base-Base interactions energy: -353.192 where: short stacking energy: -135.183 Base-Backbone interact. energy: -0.019 local terms energy: -159.390989 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -509.386731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.386731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.070804 (E_RNA) where: Base-Base interactions energy: -364.563 where: short stacking energy: -145.957 Base-Backbone interact. energy: -0.020 local terms energy: -145.487399 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -457.970351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.970351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.402797 (E_RNA) where: Base-Base interactions energy: -328.960 where: short stacking energy: -119.798 Base-Backbone interact. energy: -1.180 local terms energy: -128.262510 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -458.223956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.223956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.066120 (E_RNA) where: Base-Base interactions energy: -323.627 where: short stacking energy: -120.581 Base-Backbone interact. energy: -0.106 local terms energy: -135.332998 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -450.556065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.556065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.661836 (E_RNA) where: Base-Base interactions energy: -327.043 where: short stacking energy: -117.477 Base-Backbone interact. energy: 2.974 local terms energy: -127.592867 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -33.260 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -436.739431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.739431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.341413 (E_RNA) where: Base-Base interactions energy: -310.644 where: short stacking energy: -109.780 Base-Backbone interact. energy: -0.104 local terms energy: -129.078215 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -265.363674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.363674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.515071 (E_RNA) where: Base-Base interactions energy: -181.527 where: short stacking energy: -73.765 Base-Backbone interact. energy: -0.390 local terms energy: -97.538327 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -16.567 Dist. restrs. and SS energy: 13.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -547.171541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.171541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.450581 (E_RNA) where: Base-Base interactions energy: -380.788 where: short stacking energy: -152.820 Base-Backbone interact. energy: -0.332 local terms energy: -166.330460 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -48.525 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: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -535.999414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.999414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.444551 (E_RNA) where: Base-Base interactions energy: -376.513 where: short stacking energy: -147.353 Base-Backbone interact. energy: -0.122 local terms energy: -159.809905 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -528.938185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.938185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.196384 (E_RNA) where: Base-Base interactions energy: -370.582 where: short stacking energy: -146.516 Base-Backbone interact. energy: -0.023 local terms energy: -159.019109 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -511.478832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.478832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.905002 (E_RNA) where: Base-Base interactions energy: -367.813 where: short stacking energy: -142.520 Base-Backbone interact. energy: -0.077 local terms energy: -144.015270 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -498.878393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.878393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.686762 (E_RNA) where: Base-Base interactions energy: -344.328 where: short stacking energy: -134.745 Base-Backbone interact. energy: -0.580 local terms energy: -154.778992 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -485.298311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.298311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.889007 (E_RNA) where: Base-Base interactions energy: -350.956 where: short stacking energy: -133.100 Base-Backbone interact. energy: 1.119 local terms energy: -136.051085 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -461.873214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.873214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.160798 (E_RNA) where: Base-Base interactions energy: -323.875 where: short stacking energy: -123.446 Base-Backbone interact. energy: 1.004 local terms energy: -143.546020 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -34.489 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -451.512706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.512706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.175042 (E_RNA) where: Base-Base interactions energy: -336.508 where: short stacking energy: -127.135 Base-Backbone interact. energy: 0.455 local terms energy: -117.122218 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -408.441887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.441887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.217503 (E_RNA) where: Base-Base interactions energy: -298.403 where: short stacking energy: -108.148 Base-Backbone interact. energy: -0.837 local terms energy: -115.068235 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.090 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -249.289814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.289814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.734835 (E_RNA) where: Base-Base interactions energy: -176.630 where: short stacking energy: -64.014 Base-Backbone interact. energy: 0.156 local terms energy: -86.260852 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -21.040 Dist. restrs. and SS energy: 13.445 (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: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -548.328984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.328984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.606161 (E_RNA) where: Base-Base interactions energy: -383.591 where: short stacking energy: -146.587 Base-Backbone interact. energy: -0.001 local terms energy: -165.014070 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -534.336614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.336614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.939371 (E_RNA) where: Base-Base interactions energy: -372.839 where: short stacking energy: -148.099 Base-Backbone interact. energy: -0.000 local terms energy: -162.100269 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -518.190212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.190212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.453877 (E_RNA) where: Base-Base interactions energy: -369.169 where: short stacking energy: -139.890 Base-Backbone interact. energy: -0.205 local terms energy: -149.080029 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -523.584360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.584360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.880315 (E_RNA) where: Base-Base interactions energy: -363.197 where: short stacking energy: -140.619 Base-Backbone interact. energy: -0.002 local terms energy: -160.681359 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -502.106268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.106268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.463422 (E_RNA) where: Base-Base interactions energy: -357.567 where: short stacking energy: -139.125 Base-Backbone interact. energy: -0.165 local terms energy: -144.730706 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -42.677 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: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -491.383494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.383494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.555748 (E_RNA) where: Base-Base interactions energy: -346.013 where: short stacking energy: -129.354 Base-Backbone interact. energy: -0.053 local terms energy: -145.490241 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -479.463048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.463048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.119268 (E_RNA) where: Base-Base interactions energy: -336.392 where: short stacking energy: -124.328 Base-Backbone interact. energy: 0.897 local terms energy: -146.624383 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -440.873314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.873314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.706639 (E_RNA) where: Base-Base interactions energy: -307.610 where: short stacking energy: -111.288 Base-Backbone interact. energy: -1.036 local terms energy: -137.022546 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -432.037075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.037075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.932632 (E_RNA) where: Base-Base interactions energy: -308.422 where: short stacking energy: -116.373 Base-Backbone interact. energy: 1.840 local terms energy: -129.644386 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -268.084813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.084813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.550327 (E_RNA) where: Base-Base interactions energy: -191.917 where: short stacking energy: -62.152 Base-Backbone interact. energy: -0.127 local terms energy: -91.512086 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -14.455 Dist. restrs. and SS energy: 15.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -548.465996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.465996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.652883 (E_RNA) where: Base-Base interactions energy: -381.409 where: short stacking energy: -152.321 Base-Backbone interact. energy: -0.158 local terms energy: -167.085487 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -52.624 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -536.944558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.944558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.885585 (E_RNA) where: Base-Base interactions energy: -374.735 where: short stacking energy: -149.056 Base-Backbone interact. energy: -0.003 local terms energy: -163.989263 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -518.920457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.920457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.326508 (E_RNA) where: Base-Base interactions energy: -370.765 where: short stacking energy: -141.400 Base-Backbone interact. energy: -0.113 local terms energy: -149.002595 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -504.018234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.018234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.433951 (E_RNA) where: Base-Base interactions energy: -355.054 where: short stacking energy: -137.933 Base-Backbone interact. energy: 1.018 local terms energy: -150.397796 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -43.891 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: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -498.278394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.278394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.828379 (E_RNA) where: Base-Base interactions energy: -358.214 where: short stacking energy: -142.752 Base-Backbone interact. energy: -0.012 local terms energy: -140.602594 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -47.824 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: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -468.562294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.562294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.603627 (E_RNA) where: Base-Base interactions energy: -328.234 where: short stacking energy: -121.211 Base-Backbone interact. energy: -1.087 local terms energy: -143.282158 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -481.668384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.668384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.995673 (E_RNA) where: Base-Base interactions energy: -342.252 where: short stacking energy: -130.617 Base-Backbone interact. energy: -0.092 local terms energy: -139.651598 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -41.554 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: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -450.200215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.200215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.969453 (E_RNA) where: Base-Base interactions energy: -315.618 where: short stacking energy: -108.621 Base-Backbone interact. energy: 0.700 local terms energy: -138.988771 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -441.029813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.029813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.567112 (E_RNA) where: Base-Base interactions energy: -321.151 where: short stacking energy: -119.599 Base-Backbone interact. energy: 3.776 local terms energy: -126.228401 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -261.665718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.665718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.219620 (E_RNA) where: Base-Base interactions energy: -181.468 where: short stacking energy: -67.212 Base-Backbone interact. energy: 1.325 local terms energy: -96.076507 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -17.402 Dist. restrs. and SS energy: 14.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -545.153957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.153957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.315854 (E_RNA) where: Base-Base interactions energy: -384.361 where: short stacking energy: -150.081 Base-Backbone interact. energy: -0.002 local terms energy: -160.952665 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -541.404899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.404899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.582890 (E_RNA) where: Base-Base interactions energy: -372.751 where: short stacking energy: -146.113 Base-Backbone interact. energy: -0.003 local terms energy: -168.829806 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -48.715 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: 136 Temperature: 1.000000 Total energy: -523.202467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.202467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.340679 (E_RNA) where: Base-Base interactions energy: -373.296 where: short stacking energy: -146.820 Base-Backbone interact. energy: -0.005 local terms energy: -150.039936 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -502.520289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.520289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.937904 (E_RNA) where: Base-Base interactions energy: -357.176 where: short stacking energy: -134.839 Base-Backbone interact. energy: -0.009 local terms energy: -145.753116 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -45.715 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: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -510.092540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.092540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.106406 (E_RNA) where: Base-Base interactions energy: -363.292 where: short stacking energy: -142.857 Base-Backbone interact. energy: -0.021 local terms energy: -146.793012 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -45.589 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: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -470.125389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.125389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.451722 (E_RNA) where: Base-Base interactions energy: -349.907 where: short stacking energy: -128.838 Base-Backbone interact. energy: 3.409 local terms energy: -124.954198 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -447.506701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.506701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.845823 (E_RNA) where: Base-Base interactions energy: -322.292 where: short stacking energy: -127.595 Base-Backbone interact. energy: 3.603 local terms energy: -130.362194 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -489.892603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.892603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.131546 (E_RNA) where: Base-Base interactions energy: -348.828 where: short stacking energy: -133.058 Base-Backbone interact. energy: -0.036 local terms energy: -141.267183 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -42.963 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: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -431.486160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.486160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.373791 (E_RNA) where: Base-Base interactions energy: -305.239 where: short stacking energy: -112.111 Base-Backbone interact. energy: 0.171 local terms energy: -128.305672 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -27.544 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -299.626283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.626283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.844204 (E_RNA) where: Base-Base interactions energy: -200.000 where: short stacking energy: -68.863 Base-Backbone interact. energy: -0.034 local terms energy: -110.809964 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -18.265 Dist. restrs. and SS energy: 11.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -551.814086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.814086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.047563 (E_RNA) where: Base-Base interactions energy: -384.368 where: short stacking energy: -152.247 Base-Backbone interact. energy: -0.005 local terms energy: -167.674712 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -540.840556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.840556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.007297 (E_RNA) where: Base-Base interactions energy: -387.078 where: short stacking energy: -150.483 Base-Backbone interact. energy: -0.010 local terms energy: -153.919287 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -48.256 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: 137 Temperature: 1.000000 Total energy: -525.606893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.606893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.029498 (E_RNA) where: Base-Base interactions energy: -373.028 where: short stacking energy: -148.302 Base-Backbone interact. energy: -0.004 local terms energy: -152.997606 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -48.344 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: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -511.629214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.629214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.642953 (E_RNA) where: Base-Base interactions energy: -355.120 where: short stacking energy: -137.105 Base-Backbone interact. energy: -0.223 local terms energy: -156.300522 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -515.600933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.600933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.473719 (E_RNA) where: Base-Base interactions energy: -360.602 where: short stacking energy: -135.215 Base-Backbone interact. energy: -0.106 local terms energy: -155.765903 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -480.014336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.014336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.951383 (E_RNA) where: Base-Base interactions energy: -337.566 where: short stacking energy: -127.188 Base-Backbone interact. energy: 2.917 local terms energy: -147.302506 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -450.315065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.315065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.446338 (E_RNA) where: Base-Base interactions energy: -322.647 where: short stacking energy: -121.506 Base-Backbone interact. energy: -0.049 local terms energy: -136.022234 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.272 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -487.894924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.894924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.300624 (E_RNA) where: Base-Base interactions energy: -348.240 where: short stacking energy: -132.595 Base-Backbone interact. energy: -0.019 local terms energy: -140.041014 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -42.730 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: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -413.360248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.360248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.891903 (E_RNA) where: Base-Base interactions energy: -294.399 where: short stacking energy: -112.461 Base-Backbone interact. energy: -0.544 local terms energy: -120.949011 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -280.438867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.438867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.495428 (E_RNA) where: Base-Base interactions energy: -196.618 where: short stacking energy: -71.333 Base-Backbone interact. energy: 1.393 local terms energy: -95.333157 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -17.922 Dist. restrs. and SS energy: 10.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -543.390180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.390180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.522099 (E_RNA) where: Base-Base interactions energy: -380.506 where: short stacking energy: -147.321 Base-Backbone interact. energy: 0.127 local terms energy: -163.355491 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -536.539070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.539070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.851341 (E_RNA) where: Base-Base interactions energy: -372.219 where: short stacking energy: -147.623 Base-Backbone interact. energy: -0.029 local terms energy: -164.603243 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -533.988730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.988730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.218697 (E_RNA) where: Base-Base interactions energy: -365.747 where: short stacking energy: -140.759 Base-Backbone interact. energy: -0.000 local terms energy: -168.471133 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -47.846 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: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -511.016621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.016621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.415111 (E_RNA) where: Base-Base interactions energy: -359.794 where: short stacking energy: -134.655 Base-Backbone interact. energy: -0.001 local terms energy: -152.152885 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -503.969334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.969334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.330572 (E_RNA) where: Base-Base interactions energy: -360.909 where: short stacking energy: -145.138 Base-Backbone interact. energy: -0.007 local terms energy: -143.414504 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -46.370 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: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -454.765867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.765867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.670593 (E_RNA) where: Base-Base interactions energy: -334.330 where: short stacking energy: -124.150 Base-Backbone interact. energy: 3.963 local terms energy: -126.303714 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -507.309847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.309847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.468370 (E_RNA) where: Base-Base interactions energy: -359.041 where: short stacking energy: -135.493 Base-Backbone interact. energy: -0.004 local terms energy: -148.423395 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -460.771598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.771598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.731346 (E_RNA) where: Base-Base interactions energy: -337.264 where: short stacking energy: -131.266 Base-Backbone interact. energy: 1.205 local terms energy: -125.863487 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -33.226 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -422.058738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.058738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.519103 (E_RNA) where: Base-Base interactions energy: -309.925 where: short stacking energy: -111.317 Base-Backbone interact. energy: -0.006 local terms energy: -117.691262 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -28.710 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -323.593958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.593958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.732443 (E_RNA) where: Base-Base interactions energy: -227.816 where: short stacking energy: -85.615 Base-Backbone interact. energy: -1.116 local terms energy: -108.299312 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -23.083 Dist. restrs. and SS energy: 13.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -545.488959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.488959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.632192 (E_RNA) where: Base-Base interactions energy: -382.640 where: short stacking energy: -152.879 Base-Backbone interact. energy: -0.005 local terms energy: -163.187466 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -529.593949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.593949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.738906 (E_RNA) where: Base-Base interactions energy: -368.321 where: short stacking energy: -144.442 Base-Backbone interact. energy: -0.031 local terms energy: -161.386955 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -49.201 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: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -528.183993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.183993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.428031 (E_RNA) where: Base-Base interactions energy: -373.655 where: short stacking energy: -148.311 Base-Backbone interact. energy: -0.222 local terms energy: -154.551405 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -44.644 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: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -515.172264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.172264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.644599 (E_RNA) where: Base-Base interactions energy: -369.483 where: short stacking energy: -144.449 Base-Backbone interact. energy: -0.003 local terms energy: -146.158433 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -515.317438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.317438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.387010 (E_RNA) where: Base-Base interactions energy: -368.400 where: short stacking energy: -139.263 Base-Backbone interact. energy: -0.001 local terms energy: -146.986770 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -45.269 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: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -495.188991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.188991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.494352 (E_RNA) where: Base-Base interactions energy: -354.570 where: short stacking energy: -135.750 Base-Backbone interact. energy: 0.416 local terms energy: -141.340423 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -448.406698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.406698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.420298 (E_RNA) where: Base-Base interactions energy: -334.701 where: short stacking energy: -124.976 Base-Backbone interact. energy: 1.105 local terms energy: -115.824434 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -34.970 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: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -450.378055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.378055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.726647 (E_RNA) where: Base-Base interactions energy: -323.348 where: short stacking energy: -111.367 Base-Backbone interact. energy: -0.092 local terms energy: -130.244035 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -31.122 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -412.148885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.148885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.327386 (E_RNA) where: Base-Base interactions energy: -309.380 where: short stacking energy: -104.599 Base-Backbone interact. energy: 3.999 local terms energy: -108.945793 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -313.117718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.117718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.980545 (E_RNA) where: Base-Base interactions energy: -222.407 where: short stacking energy: -62.046 Base-Backbone interact. energy: -0.377 local terms energy: -99.200766 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -15.369 Dist. restrs. and SS energy: 8.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -545.295883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.295883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.467747 (E_RNA) where: Base-Base interactions energy: -379.897 where: short stacking energy: -154.440 Base-Backbone interact. energy: -0.175 local terms energy: -165.395530 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -52.811 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: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -539.056858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.056858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.348552 (E_RNA) where: Base-Base interactions energy: -380.909 where: short stacking energy: -149.005 Base-Backbone interact. energy: -0.002 local terms energy: -158.437417 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -46.850 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: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -534.128242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.128242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.299874 (E_RNA) where: Base-Base interactions energy: -385.053 where: short stacking energy: -157.366 Base-Backbone interact. energy: -0.017 local terms energy: -149.229790 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -526.056590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.056590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.009015 (E_RNA) where: Base-Base interactions energy: -367.338 where: short stacking energy: -148.232 Base-Backbone interact. energy: -0.109 local terms energy: -159.562447 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -501.433299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.433299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.467800 (E_RNA) where: Base-Base interactions energy: -356.158 where: short stacking energy: -138.322 Base-Backbone interact. energy: -0.079 local terms energy: -146.231235 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -500.513199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.513199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.931117 (E_RNA) where: Base-Base interactions energy: -357.882 where: short stacking energy: -133.745 Base-Backbone interact. energy: -0.001 local terms energy: -143.048278 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -43.858 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -448.131607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.131607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.636279 (E_RNA) where: Base-Base interactions energy: -320.467 where: short stacking energy: -117.704 Base-Backbone interact. energy: -1.239 local terms energy: -127.930659 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -447.525617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.525617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.769489 (E_RNA) where: Base-Base interactions energy: -327.037 where: short stacking energy: -117.787 Base-Backbone interact. energy: 0.364 local terms energy: -124.576907 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -429.581660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.581660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.152857 (E_RNA) where: Base-Base interactions energy: -325.346 where: short stacking energy: -119.237 Base-Backbone interact. energy: -0.551 local terms energy: -105.525525 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -30.475 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -308.636715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.636715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.464733 (E_RNA) where: Base-Base interactions energy: -234.647 where: short stacking energy: -85.067 Base-Backbone interact. energy: 0.995 local terms energy: -92.277090 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -7.739 tors. eta vs tors. theta energy: -20.889 Dist. restrs. and SS energy: 14.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -549.364669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.364669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.530252 (E_RNA) where: Base-Base interactions energy: -386.723 where: short stacking energy: -155.125 Base-Backbone interact. energy: -0.002 local terms energy: -162.804578 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -48.923 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: 141 Temperature: 0.950000 Total energy: -531.109806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.109806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.361965 (E_RNA) where: Base-Base interactions energy: -368.060 where: short stacking energy: -141.777 Base-Backbone interact. energy: 1.906 local terms energy: -165.506041 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -522.943860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.943860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.181622 (E_RNA) where: Base-Base interactions energy: -370.864 where: short stacking energy: -146.212 Base-Backbone interact. energy: -0.002 local terms energy: -152.315456 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -47.974 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: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -521.074366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.074366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.320512 (E_RNA) where: Base-Base interactions energy: -362.803 where: short stacking energy: -142.306 Base-Backbone interact. energy: -0.198 local terms energy: -158.319685 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -493.067994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.067994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.476937 (E_RNA) where: Base-Base interactions energy: -351.420 where: short stacking energy: -132.046 Base-Backbone interact. energy: -0.048 local terms energy: -142.009353 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -508.278408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.278408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.647884 (E_RNA) where: Base-Base interactions energy: -353.474 where: short stacking energy: -135.009 Base-Backbone interact. energy: -0.098 local terms energy: -155.076268 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -452.322168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.322168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.890771 (E_RNA) where: Base-Base interactions energy: -323.510 where: short stacking energy: -119.148 Base-Backbone interact. energy: -1.200 local terms energy: -128.180241 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -37.027 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: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -446.007153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.007153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.386278 (E_RNA) where: Base-Base interactions energy: -311.571 where: short stacking energy: -119.611 Base-Backbone interact. energy: -2.127 local terms energy: -135.687968 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -431.560940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.560940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.289253 (E_RNA) where: Base-Base interactions energy: -312.277 where: short stacking energy: -111.702 Base-Backbone interact. energy: -0.617 local terms energy: -119.999796 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -326.219940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.219940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.444452 (E_RNA) where: Base-Base interactions energy: -231.615 where: short stacking energy: -80.338 Base-Backbone interact. energy: -0.438 local terms energy: -102.391473 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -21.283 Dist. restrs. and SS energy: 8.225 (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: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -543.041372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.041372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.876053 (E_RNA) where: Base-Base interactions energy: -382.193 where: short stacking energy: -154.690 Base-Backbone interact. energy: -0.129 local terms energy: -161.554311 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -529.793790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.793790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.989323 (E_RNA) where: Base-Base interactions energy: -374.468 where: short stacking energy: -142.523 Base-Backbone interact. energy: -0.002 local terms energy: -155.520238 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -526.608135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.608135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.878729 (E_RNA) where: Base-Base interactions energy: -377.417 where: short stacking energy: -150.377 Base-Backbone interact. energy: -0.006 local terms energy: -149.455669 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -518.587327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.587327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.205558 (E_RNA) where: Base-Base interactions energy: -361.252 where: short stacking energy: -143.262 Base-Backbone interact. energy: -0.017 local terms energy: -157.937170 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -47.388 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: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -514.558096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.558096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.724107 (E_RNA) where: Base-Base interactions energy: -367.882 where: short stacking energy: -138.939 Base-Backbone interact. energy: -0.051 local terms energy: -146.790325 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -49.121 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: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -490.081174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.081174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.432384 (E_RNA) where: Base-Base interactions energy: -363.612 where: short stacking energy: -145.559 Base-Backbone interact. energy: -0.048 local terms energy: -126.773036 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -442.394370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.394370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.952217 (E_RNA) where: Base-Base interactions energy: -331.735 where: short stacking energy: -113.636 Base-Backbone interact. energy: -0.956 local terms energy: -114.266496 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -28.199 Dist. restrs. and SS energy: 4.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -430.979094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.979094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.866015 (E_RNA) where: Base-Base interactions energy: -294.403 where: short stacking energy: -111.621 Base-Backbone interact. energy: -0.203 local terms energy: -140.389683 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -33.717 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -451.350462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.350462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.557921 (E_RNA) where: Base-Base interactions energy: -318.543 where: short stacking energy: -126.065 Base-Backbone interact. energy: 4.131 local terms energy: -141.154221 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -339.273900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.273900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.242614 (E_RNA) where: Base-Base interactions energy: -235.337 where: short stacking energy: -87.104 Base-Backbone interact. energy: -0.292 local terms energy: -109.613661 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -20.339 Dist. restrs. and SS energy: 5.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -540.901527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.901527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.008345 (E_RNA) where: Base-Base interactions energy: -380.423 where: short stacking energy: -150.451 Base-Backbone interact. energy: -0.001 local terms energy: -160.584030 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -535.962620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.962620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.097377 (E_RNA) where: Base-Base interactions energy: -372.154 where: short stacking energy: -149.223 Base-Backbone interact. energy: -0.292 local terms energy: -163.651317 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -48.437 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: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -518.765178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.765178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.957624 (E_RNA) where: Base-Base interactions energy: -372.281 where: short stacking energy: -148.179 Base-Backbone interact. energy: -0.004 local terms energy: -146.672461 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -44.506 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: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -525.224818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.224818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.605381 (E_RNA) where: Base-Base interactions energy: -370.430 where: short stacking energy: -148.070 Base-Backbone interact. energy: -0.001 local terms energy: -155.174638 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -515.339509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.339509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.517847 (E_RNA) where: Base-Base interactions energy: -356.075 where: short stacking energy: -137.958 Base-Backbone interact. energy: -0.002 local terms energy: -159.440986 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -45.599 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: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -505.996295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.996295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.549801 (E_RNA) where: Base-Base interactions energy: -356.580 where: short stacking energy: -136.400 Base-Backbone interact. energy: -0.024 local terms energy: -149.945714 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -455.243654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.243654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.895056 (E_RNA) where: Base-Base interactions energy: -326.374 where: short stacking energy: -124.047 Base-Backbone interact. energy: 0.808 local terms energy: -131.329140 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -36.371 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: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -453.133041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.133041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.878020 (E_RNA) where: Base-Base interactions energy: -316.379 where: short stacking energy: -112.249 Base-Backbone interact. energy: 2.535 local terms energy: -140.400683 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -430.307392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.307392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.118304 (E_RNA) where: Base-Base interactions energy: -302.086 where: short stacking energy: -105.822 Base-Backbone interact. energy: 10.604 local terms energy: -140.777066 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -32.387 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -328.384165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.384165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.595174 (E_RNA) where: Base-Base interactions energy: -235.817 where: short stacking energy: -74.953 Base-Backbone interact. energy: -1.396 local terms energy: -95.381541 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -20.036 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -548.603223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.603223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.786127 (E_RNA) where: Base-Base interactions energy: -387.382 where: short stacking energy: -155.406 Base-Backbone interact. energy: -0.002 local terms energy: -161.402281 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -49.413 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: 144 Temperature: 0.950000 Total energy: -534.693577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.693577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.859657 (E_RNA) where: Base-Base interactions energy: -382.695 where: short stacking energy: -148.585 Base-Backbone interact. energy: -0.009 local terms energy: -152.154922 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -523.867679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.867679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.102280 (E_RNA) where: Base-Base interactions energy: -371.846 where: short stacking energy: -140.048 Base-Backbone interact. energy: -0.110 local terms energy: -152.146324 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -47.458 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: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -505.778490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.778490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.868439 (E_RNA) where: Base-Base interactions energy: -362.940 where: short stacking energy: -136.669 Base-Backbone interact. energy: -0.003 local terms energy: -143.574121 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -519.093286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.093286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.332327 (E_RNA) where: Base-Base interactions energy: -364.624 where: short stacking energy: -139.323 Base-Backbone interact. energy: -0.006 local terms energy: -154.702204 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -49.098 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: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -498.914545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.914545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.041644 (E_RNA) where: Base-Base interactions energy: -342.082 where: short stacking energy: -139.977 Base-Backbone interact. energy: -0.240 local terms energy: -158.261524 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -453.585704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.585704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.216972 (E_RNA) where: Base-Base interactions energy: -328.646 where: short stacking energy: -121.826 Base-Backbone interact. energy: -0.601 local terms energy: -124.969795 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -429.460603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.460603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.186660 (E_RNA) where: Base-Base interactions energy: -302.814 where: short stacking energy: -110.481 Base-Backbone interact. energy: 0.547 local terms energy: -132.882722 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -421.272383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.272383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.524491 (E_RNA) where: Base-Base interactions energy: -313.994 where: short stacking energy: -117.043 Base-Backbone interact. energy: -0.189 local terms energy: -111.576693 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -331.191153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.191153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.602663 (E_RNA) where: Base-Base interactions energy: -238.531 where: short stacking energy: -85.791 Base-Backbone interact. energy: 2.385 local terms energy: -105.456402 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -27.720 Dist. restrs. and SS energy: 10.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -528.404848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.404848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.991300 (E_RNA) where: Base-Base interactions energy: -377.448 where: short stacking energy: -153.689 Base-Backbone interact. energy: -0.004 local terms energy: -151.539509 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -526.499322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.499322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.163794 (E_RNA) where: Base-Base interactions energy: -370.481 where: short stacking energy: -141.876 Base-Backbone interact. energy: 1.348 local terms energy: -158.031059 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -536.303873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.303873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.514496 (E_RNA) where: Base-Base interactions energy: -376.472 where: short stacking energy: -148.639 Base-Backbone interact. energy: -0.001 local terms energy: -160.042216 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -504.856576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.856576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.461000 (E_RNA) where: Base-Base interactions energy: -361.366 where: short stacking energy: -133.766 Base-Backbone interact. energy: -0.037 local terms energy: -144.057419 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -42.287 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: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -507.907050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.907050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.332448 (E_RNA) where: Base-Base interactions energy: -358.887 where: short stacking energy: -141.363 Base-Backbone interact. energy: -0.001 local terms energy: -149.445228 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -505.622229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.622229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.833270 (E_RNA) where: Base-Base interactions energy: -362.891 where: short stacking energy: -143.415 Base-Backbone interact. energy: -0.004 local terms energy: -143.559804 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -466.877083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.877083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.391042 (E_RNA) where: Base-Base interactions energy: -338.954 where: short stacking energy: -127.406 Base-Backbone interact. energy: -1.328 local terms energy: -127.217751 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -34.281 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -447.997087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.997087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.889549 (E_RNA) where: Base-Base interactions energy: -315.735 where: short stacking energy: -110.302 Base-Backbone interact. energy: -0.931 local terms energy: -132.691693 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -419.197307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.197307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.247981 (E_RNA) where: Base-Base interactions energy: -306.907 where: short stacking energy: -116.959 Base-Backbone interact. energy: 0.428 local terms energy: -124.461326 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 9.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.692 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -359.347233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.347233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.599996 (E_RNA) where: Base-Base interactions energy: -262.784 where: short stacking energy: -90.251 Base-Backbone interact. energy: -0.247 local terms energy: -100.655880 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -25.894 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -539.759475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.759475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.095641 (E_RNA) where: Base-Base interactions energy: -377.654 where: short stacking energy: -151.471 Base-Backbone interact. energy: -0.008 local terms energy: -162.433456 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -48.076 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: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -539.156370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.156370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.399735 (E_RNA) where: Base-Base interactions energy: -376.838 where: short stacking energy: -150.606 Base-Backbone interact. energy: -0.084 local terms energy: -162.478473 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -529.190997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.190997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.426515 (E_RNA) where: Base-Base interactions energy: -370.451 where: short stacking energy: -148.627 Base-Backbone interact. energy: -0.001 local terms energy: -160.120238 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -526.254309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.254309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.708506 (E_RNA) where: Base-Base interactions energy: -361.620 where: short stacking energy: -139.781 Base-Backbone interact. energy: -0.015 local terms energy: -165.074006 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -49.620 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: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -508.257559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.257559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.473951 (E_RNA) where: Base-Base interactions energy: -357.526 where: short stacking energy: -142.882 Base-Backbone interact. energy: -0.053 local terms energy: -150.895618 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -44.999 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: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -513.492006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.492006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.874676 (E_RNA) where: Base-Base interactions energy: -362.714 where: short stacking energy: -139.082 Base-Backbone interact. energy: -0.001 local terms energy: -151.159180 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -45.324 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: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -481.225924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.225924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.473317 (E_RNA) where: Base-Base interactions energy: -344.384 where: short stacking energy: -132.996 Base-Backbone interact. energy: -1.532 local terms energy: -136.557693 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -440.283813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.283813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.563718 (E_RNA) where: Base-Base interactions energy: -325.281 where: short stacking energy: -115.688 Base-Backbone interact. energy: 0.494 local terms energy: -118.776716 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -429.430652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.430652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.690200 (E_RNA) where: Base-Base interactions energy: -310.243 where: short stacking energy: -112.498 Base-Backbone interact. energy: 1.143 local terms energy: -125.589588 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -399.159987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.159987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.834332 (E_RNA) where: Base-Base interactions energy: -298.879 where: short stacking energy: -106.742 Base-Backbone interact. energy: -0.850 local terms energy: -105.816697 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -31.078 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.711 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -549.990609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.990609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.283046 (E_RNA) where: Base-Base interactions energy: -384.228 where: short stacking energy: -154.623 Base-Backbone interact. energy: -0.154 local terms energy: -166.368414 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -526.761804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.761804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.231860 (E_RNA) where: Base-Base interactions energy: -370.986 where: short stacking energy: -146.555 Base-Backbone interact. energy: -0.233 local terms energy: -156.013295 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -534.799012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.799012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.900183 (E_RNA) where: Base-Base interactions energy: -376.842 where: short stacking energy: -147.310 Base-Backbone interact. energy: -0.002 local terms energy: -158.056558 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -46.786 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: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -532.630434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.630434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.803390 (E_RNA) where: Base-Base interactions energy: -369.216 where: short stacking energy: -149.358 Base-Backbone interact. energy: -0.002 local terms energy: -163.585296 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -504.683299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.683299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.888930 (E_RNA) where: Base-Base interactions energy: -350.661 where: short stacking energy: -143.741 Base-Backbone interact. energy: -0.004 local terms energy: -154.223989 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -46.529 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: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -474.264924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.264924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.686009 (E_RNA) where: Base-Base interactions energy: -345.068 where: short stacking energy: -119.643 Base-Backbone interact. energy: 5.382 local terms energy: -134.999512 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -36.505 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: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -504.149245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.149245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.663281 (E_RNA) where: Base-Base interactions energy: -357.669 where: short stacking energy: -136.962 Base-Backbone interact. energy: -0.002 local terms energy: -146.992531 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -418.479284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.479284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.662694 (E_RNA) where: Base-Base interactions energy: -299.488 where: short stacking energy: -98.442 Base-Backbone interact. energy: 2.088 local terms energy: -122.262634 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -33.305 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: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -424.223035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.223035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.293403 (E_RNA) where: Base-Base interactions energy: -311.207 where: short stacking energy: -111.980 Base-Backbone interact. energy: -0.295 local terms energy: -113.791809 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -29.963 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -387.268134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.268134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.225795 (E_RNA) where: Base-Base interactions energy: -272.569 where: short stacking energy: -90.819 Base-Backbone interact. energy: 0.762 local terms energy: -117.418747 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -28.630 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -549.400048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.400048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.692484 (E_RNA) where: Base-Base interactions energy: -383.638 where: short stacking energy: -154.739 Base-Backbone interact. energy: -0.154 local terms energy: -166.368414 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -523.021924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.021924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.452780 (E_RNA) where: Base-Base interactions energy: -374.473 where: short stacking energy: -133.772 Base-Backbone interact. energy: -0.138 local terms energy: -148.842560 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -527.149717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.149717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.603951 (E_RNA) where: Base-Base interactions energy: -369.199 where: short stacking energy: -147.451 Base-Backbone interact. energy: -0.001 local terms energy: -158.404010 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -530.145537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.145537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.647438 (E_RNA) where: Base-Base interactions energy: -370.287 where: short stacking energy: -148.481 Base-Backbone interact. energy: -0.003 local terms energy: -160.357750 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -512.567101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.567101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.844756 (E_RNA) where: Base-Base interactions energy: -373.165 where: short stacking energy: -146.331 Base-Backbone interact. energy: -0.046 local terms energy: -139.633559 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -477.999412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.999412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.556034 (E_RNA) where: Base-Base interactions energy: -334.342 where: short stacking energy: -119.814 Base-Backbone interact. energy: 0.493 local terms energy: -144.706999 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -38.446 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: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -496.779886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.779886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.372876 (E_RNA) where: Base-Base interactions energy: -356.136 where: short stacking energy: -134.331 Base-Backbone interact. energy: -0.012 local terms energy: -141.224774 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -394.875275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.875275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.023417 (E_RNA) where: Base-Base interactions energy: -283.026 where: short stacking energy: -106.355 Base-Backbone interact. energy: -0.254 local terms energy: -113.744160 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -27.524 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -413.392029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.392029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.881805 (E_RNA) where: Base-Base interactions energy: -302.886 where: short stacking energy: -112.629 Base-Backbone interact. energy: -0.309 local terms energy: -111.687589 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -422.743572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.743572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.407825 (E_RNA) where: Base-Base interactions energy: -311.527 where: short stacking energy: -97.876 Base-Backbone interact. energy: 0.987 local terms energy: -113.390669 where: bonds (distance) C4'-P energy: -8.684 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -34.471 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -544.404150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.404150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.521979 (E_RNA) where: Base-Base interactions energy: -387.396 where: short stacking energy: -154.076 Base-Backbone interact. energy: -0.005 local terms energy: -157.120733 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -49.891 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: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -522.521378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.521378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.892503 (E_RNA) where: Base-Base interactions energy: -363.502 where: short stacking energy: -137.471 Base-Backbone interact. energy: -0.001 local terms energy: -159.389247 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -44.976 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: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -526.340380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.340380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.511789 (E_RNA) where: Base-Base interactions energy: -372.575 where: short stacking energy: -144.689 Base-Backbone interact. energy: -0.023 local terms energy: -153.913807 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -523.927983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.927983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.158968 (E_RNA) where: Base-Base interactions energy: -376.235 where: short stacking energy: -145.974 Base-Backbone interact. energy: -0.003 local terms energy: -147.921555 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -507.162197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.162197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.726573 (E_RNA) where: Base-Base interactions energy: -359.375 where: short stacking energy: -142.609 Base-Backbone interact. energy: -0.011 local terms energy: -148.340543 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -505.690475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.690475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.207277 (E_RNA) where: Base-Base interactions energy: -360.612 where: short stacking energy: -137.854 Base-Backbone interact. energy: -0.275 local terms energy: -145.319653 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -42.585 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: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -467.092269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.092269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.703320 (E_RNA) where: Base-Base interactions energy: -327.955 where: short stacking energy: -110.067 Base-Backbone interact. energy: -0.062 local terms energy: -139.687094 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -433.588442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.588442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.217390 (E_RNA) where: Base-Base interactions energy: -312.157 where: short stacking energy: -107.878 Base-Backbone interact. energy: -0.792 local terms energy: -122.267506 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -32.045 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -387.743486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.743486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.938122 (E_RNA) where: Base-Base interactions energy: -266.142 where: short stacking energy: -100.323 Base-Backbone interact. energy: -0.156 local terms energy: -126.095076 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -29.182 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -413.694988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.694988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.413225 (E_RNA) where: Base-Base interactions energy: -296.753 where: short stacking energy: -102.441 Base-Backbone interact. energy: 1.115 local terms energy: -121.579720 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -32.132 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -543.796358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.796358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.001938 (E_RNA) where: Base-Base interactions energy: -374.773 where: short stacking energy: -152.236 Base-Backbone interact. energy: -0.007 local terms energy: -169.221882 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -49.958 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: 150 Temperature: 0.950000 Total energy: -522.382683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.382683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.664881 (E_RNA) where: Base-Base interactions energy: -368.225 where: short stacking energy: -145.777 Base-Backbone interact. energy: -0.057 local terms energy: -154.382782 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -42.504 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: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -524.871675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.871675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.036976 (E_RNA) where: Base-Base interactions energy: -367.547 where: short stacking energy: -145.210 Base-Backbone interact. energy: -0.254 local terms energy: -158.891688 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -515.041267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.041267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.473500 (E_RNA) where: Base-Base interactions energy: -371.475 where: short stacking energy: -140.595 Base-Backbone interact. energy: -0.014 local terms energy: -143.984803 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -519.917570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.917570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.100470 (E_RNA) where: Base-Base interactions energy: -372.226 where: short stacking energy: -142.911 Base-Backbone interact. energy: -0.007 local terms energy: -147.866755 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -501.643845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.643845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.052871 (E_RNA) where: Base-Base interactions energy: -358.414 where: short stacking energy: -135.369 Base-Backbone interact. energy: -0.100 local terms energy: -143.538913 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -458.963189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.963189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.107323 (E_RNA) where: Base-Base interactions energy: -329.104 where: short stacking energy: -124.781 Base-Backbone interact. energy: 0.549 local terms energy: -131.552407 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -442.237116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.237116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.586912 (E_RNA) where: Base-Base interactions energy: -310.456 where: short stacking energy: -120.294 Base-Backbone interact. energy: -0.273 local terms energy: -132.857854 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -34.094 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: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -418.951562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.951562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.862227 (E_RNA) where: Base-Base interactions energy: -305.138 where: short stacking energy: -107.286 Base-Backbone interact. energy: -0.492 local terms energy: -121.584272 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -33.643 Dist. restrs. and SS energy: 5.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.352 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -375.699851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.699851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.556783 (E_RNA) where: Base-Base interactions energy: -271.589 where: short stacking energy: -106.293 Base-Backbone interact. energy: 2.336 local terms energy: -113.303218 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -32.988 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -544.078539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.078539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.184530 (E_RNA) where: Base-Base interactions energy: -385.958 where: short stacking energy: -149.469 Base-Backbone interact. energy: -0.100 local terms energy: -158.126899 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -46.582 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: 151 Temperature: 0.950000 Total energy: -532.242260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.242260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.348169 (E_RNA) where: Base-Base interactions energy: -374.201 where: short stacking energy: -150.175 Base-Backbone interact. energy: -0.048 local terms energy: -158.098817 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -525.824384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.824384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.824384 (E_RNA) where: Base-Base interactions energy: -371.030 where: short stacking energy: -145.276 Base-Backbone interact. energy: -0.001 local terms energy: -155.495923 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -520.596874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.596874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.825527 (E_RNA) where: Base-Base interactions energy: -369.322 where: short stacking energy: -143.740 Base-Backbone interact. energy: -0.003 local terms energy: -152.439376 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -510.680640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.680640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.442668 (E_RNA) where: Base-Base interactions energy: -359.374 where: short stacking energy: -141.898 Base-Backbone interact. energy: -0.246 local terms energy: -151.822949 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -522.199658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.199658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.688678 (E_RNA) where: Base-Base interactions energy: -367.496 where: short stacking energy: -145.517 Base-Backbone interact. energy: -0.002 local terms energy: -155.191205 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -49.412 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: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -445.654877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.654877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.278861 (E_RNA) where: Base-Base interactions energy: -328.996 where: short stacking energy: -128.254 Base-Backbone interact. energy: -0.019 local terms energy: -119.263161 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -446.352143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.352143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.330076 (E_RNA) where: Base-Base interactions energy: -311.598 where: short stacking energy: -122.959 Base-Backbone interact. energy: -0.015 local terms energy: -138.158444 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -422.724504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.724504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.228399 (E_RNA) where: Base-Base interactions energy: -302.889 where: short stacking energy: -113.145 Base-Backbone interact. energy: 1.125 local terms energy: -122.464704 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -31.582 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: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -361.031368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.031368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.972036 (E_RNA) where: Base-Base interactions energy: -260.183 where: short stacking energy: -86.452 Base-Backbone interact. energy: -1.124 local terms energy: -108.665187 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -28.003 Dist. restrs. and SS energy: 8.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -535.693191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.693191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.795644 (E_RNA) where: Base-Base interactions energy: -381.414 where: short stacking energy: -146.627 Base-Backbone interact. energy: -0.001 local terms energy: -154.381225 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -46.686 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: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -530.543894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.543894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.089764 (E_RNA) where: Base-Base interactions energy: -371.394 where: short stacking energy: -143.625 Base-Backbone interact. energy: 0.005 local terms energy: -159.700639 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -45.800 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: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -533.773427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.773427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.915207 (E_RNA) where: Base-Base interactions energy: -376.373 where: short stacking energy: -148.748 Base-Backbone interact. energy: -0.015 local terms energy: -157.527474 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -48.349 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: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -517.621845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.621845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.934964 (E_RNA) where: Base-Base interactions energy: -364.294 where: short stacking energy: -146.084 Base-Backbone interact. energy: -0.014 local terms energy: -154.730355 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -44.981 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -510.088830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.088830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.420754 (E_RNA) where: Base-Base interactions energy: -358.610 where: short stacking energy: -139.391 Base-Backbone interact. energy: -0.010 local terms energy: -151.801557 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -45.860 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: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -513.649130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.649130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.744654 (E_RNA) where: Base-Base interactions energy: -369.669 where: short stacking energy: -145.626 Base-Backbone interact. energy: -0.128 local terms energy: -143.947115 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -45.761 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: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -450.304058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.304058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.983589 (E_RNA) where: Base-Base interactions energy: -329.699 where: short stacking energy: -123.752 Base-Backbone interact. energy: -0.647 local terms energy: -120.955702 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -441.389667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.389667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.139585 (E_RNA) where: Base-Base interactions energy: -319.144 where: short stacking energy: -118.564 Base-Backbone interact. energy: -0.347 local terms energy: -124.648185 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -11.961 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -421.203207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.203207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.511138 (E_RNA) where: Base-Base interactions energy: -308.531 where: short stacking energy: -122.252 Base-Backbone interact. energy: -0.688 local terms energy: -116.292239 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -391.180394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.180394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.467354 (E_RNA) where: Base-Base interactions energy: -281.307 where: short stacking energy: -96.085 Base-Backbone interact. energy: -0.080 local terms energy: -114.080583 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -545.983985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.983985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.016458 (E_RNA) where: Base-Base interactions energy: -387.100 where: short stacking energy: -153.611 Base-Backbone interact. energy: -0.003 local terms energy: -159.147501 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -542.068240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.068240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.472718 (E_RNA) where: Base-Base interactions energy: -381.414 where: short stacking energy: -147.997 Base-Backbone interact. energy: -0.004 local terms energy: -161.055035 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -48.076 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: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -518.950428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.950428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.223470 (E_RNA) where: Base-Base interactions energy: -359.786 where: short stacking energy: -145.336 Base-Backbone interact. energy: -0.022 local terms energy: -159.415801 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -46.236 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: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -523.969224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.969224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.333493 (E_RNA) where: Base-Base interactions energy: -358.573 where: short stacking energy: -131.733 Base-Backbone interact. energy: -0.001 local terms energy: -165.759553 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -46.932 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: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -510.391616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.391616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.810553 (E_RNA) where: Base-Base interactions energy: -360.955 where: short stacking energy: -140.485 Base-Backbone interact. energy: -0.019 local terms energy: -149.836747 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -511.266951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.266951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.612174 (E_RNA) where: Base-Base interactions energy: -366.133 where: short stacking energy: -142.872 Base-Backbone interact. energy: -0.585 local terms energy: -145.693197 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -455.272052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.272052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.580611 (E_RNA) where: Base-Base interactions energy: -327.821 where: short stacking energy: -117.979 Base-Backbone interact. energy: -0.410 local terms energy: -128.349875 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -427.687189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.687189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.585714 (E_RNA) where: Base-Base interactions energy: -302.046 where: short stacking energy: -105.226 Base-Backbone interact. energy: -1.132 local terms energy: -125.407512 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -32.277 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -413.014228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.014228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.387018 (E_RNA) where: Base-Base interactions energy: -300.898 where: short stacking energy: -109.580 Base-Backbone interact. energy: -0.667 local terms energy: -115.822590 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -30.564 Dist. restrs. and SS energy: 4.373 (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: 153 Temperature: 1.350000 Total energy: -372.801190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.801190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.172928 (E_RNA) where: Base-Base interactions energy: -260.565 where: short stacking energy: -103.360 Base-Backbone interact. energy: -0.127 local terms energy: -116.480943 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -30.453 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: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -548.394813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.394813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.660932 (E_RNA) where: Base-Base interactions energy: -383.570 where: short stacking energy: -155.425 Base-Backbone interact. energy: -0.009 local terms energy: -165.831123 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -530.332609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.332609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.414465 (E_RNA) where: Base-Base interactions energy: -373.370 where: short stacking energy: -144.726 Base-Backbone interact. energy: -0.079 local terms energy: -156.965051 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -523.384907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.384907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.619874 (E_RNA) where: Base-Base interactions energy: -371.643 where: short stacking energy: -143.737 Base-Backbone interact. energy: -0.015 local terms energy: -151.961734 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -46.456 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: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -506.486003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.486003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.789405 (E_RNA) where: Base-Base interactions energy: -349.333 where: short stacking energy: -137.278 Base-Backbone interact. energy: -0.044 local terms energy: -157.412973 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -512.512841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.512841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.024443 (E_RNA) where: Base-Base interactions energy: -356.148 where: short stacking energy: -134.714 Base-Backbone interact. energy: -0.168 local terms energy: -156.707787 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -506.087329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.087329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.890266 (E_RNA) where: Base-Base interactions energy: -357.678 where: short stacking energy: -138.908 Base-Backbone interact. energy: -0.285 local terms energy: -149.453611 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -457.539541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.539541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.118815 (E_RNA) where: Base-Base interactions energy: -328.220 where: short stacking energy: -127.015 Base-Backbone interact. energy: 1.300 local terms energy: -133.704206 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -430.110919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.110919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.783659 (E_RNA) where: Base-Base interactions energy: -305.299 where: short stacking energy: -117.263 Base-Backbone interact. energy: 0.064 local terms energy: -126.549382 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -31.966 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -423.020835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.020835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.135442 (E_RNA) where: Base-Base interactions energy: -302.715 where: short stacking energy: -111.689 Base-Backbone interact. energy: -0.448 local terms energy: -120.972693 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -32.266 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: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -365.343396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.343396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.995930 (E_RNA) where: Base-Base interactions energy: -257.793 where: short stacking energy: -102.518 Base-Backbone interact. energy: 1.303 local terms energy: -117.505498 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 8.653 (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: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -533.867403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.867403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.291201 (E_RNA) where: Base-Base interactions energy: -374.777 where: short stacking energy: -150.173 Base-Backbone interact. energy: -0.040 local terms energy: -159.474305 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -47.692 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: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -536.173025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.173025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.599245 (E_RNA) where: Base-Base interactions energy: -377.830 where: short stacking energy: -151.010 Base-Backbone interact. energy: -0.000 local terms energy: -158.769072 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -47.944 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: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -529.886599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.886599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.068458 (E_RNA) where: Base-Base interactions energy: -371.905 where: short stacking energy: -141.049 Base-Backbone interact. energy: -0.002 local terms energy: -158.161377 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -47.146 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: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -521.633304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.633304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.902504 (E_RNA) where: Base-Base interactions energy: -373.019 where: short stacking energy: -147.760 Base-Backbone interact. energy: -0.008 local terms energy: -148.875093 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -510.658123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.658123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.322554 (E_RNA) where: Base-Base interactions energy: -364.303 where: short stacking energy: -146.684 Base-Backbone interact. energy: -0.005 local terms energy: -147.014492 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -520.292120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.292120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.006811 (E_RNA) where: Base-Base interactions energy: -361.037 where: short stacking energy: -138.275 Base-Backbone interact. energy: -0.002 local terms energy: -159.968234 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -452.490605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.490605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.304946 (E_RNA) where: Base-Base interactions energy: -323.689 where: short stacking energy: -124.040 Base-Backbone interact. energy: -0.061 local terms energy: -130.555258 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -33.568 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -434.319893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.319893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.551848 (E_RNA) where: Base-Base interactions energy: -316.107 where: short stacking energy: -113.071 Base-Backbone interact. energy: 1.393 local terms energy: -121.837717 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -419.751942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.751942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.472593 (E_RNA) where: Base-Base interactions energy: -304.368 where: short stacking energy: -110.361 Base-Backbone interact. energy: 0.075 local terms energy: -118.179240 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 2.721 (S_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: 155 Temperature: 1.350000 Total energy: -399.601728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.601728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.823353 (E_RNA) where: Base-Base interactions energy: -275.277 where: short stacking energy: -103.333 Base-Backbone interact. energy: 0.570 local terms energy: -132.116145 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -31.472 Dist. restrs. and SS energy: 7.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -542.958957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.958957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.012908 (E_RNA) where: Base-Base interactions energy: -381.228 where: short stacking energy: -152.741 Base-Backbone interact. energy: -0.004 local terms energy: -161.780651 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -46.121 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: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -539.277416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.277416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.587398 (E_RNA) where: Base-Base interactions energy: -378.482 where: short stacking energy: -150.797 Base-Backbone interact. energy: -0.006 local terms energy: -161.098957 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -522.646110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.646110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.983568 (E_RNA) where: Base-Base interactions energy: -363.639 where: short stacking energy: -145.038 Base-Backbone interact. energy: -0.033 local terms energy: -159.311341 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -47.890 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: 156 Temperature: 1.050000 Total energy: -524.294891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.294891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.741382 (E_RNA) where: Base-Base interactions energy: -360.297 where: short stacking energy: -143.902 Base-Backbone interact. energy: -0.010 local terms energy: -165.433753 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -508.369583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.369583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.913499 (E_RNA) where: Base-Base interactions energy: -356.764 where: short stacking energy: -131.815 Base-Backbone interact. energy: -0.015 local terms energy: -152.134543 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -492.551084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.551084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.971376 (E_RNA) where: Base-Base interactions energy: -352.921 where: short stacking energy: -138.272 Base-Backbone interact. energy: -0.066 local terms energy: -140.383863 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -445.931790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.931790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.574523 (E_RNA) where: Base-Base interactions energy: -327.414 where: short stacking energy: -123.824 Base-Backbone interact. energy: 0.114 local terms energy: -122.576392 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -432.595057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.595057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.513435 (E_RNA) where: Base-Base interactions energy: -319.004 where: short stacking energy: -114.189 Base-Backbone interact. energy: -0.059 local terms energy: -114.450590 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -417.945665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.945665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.997401 (E_RNA) where: Base-Base interactions energy: -307.469 where: short stacking energy: -106.723 Base-Backbone interact. energy: 0.938 local terms energy: -113.465928 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -30.591 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -377.752468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.752468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.141265 (E_RNA) where: Base-Base interactions energy: -253.309 where: short stacking energy: -101.572 Base-Backbone interact. energy: -0.037 local terms energy: -134.530984 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 9.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -540.940529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.940529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.250079 (E_RNA) where: Base-Base interactions energy: -377.428 where: short stacking energy: -153.159 Base-Backbone interact. energy: -0.002 local terms energy: -163.819914 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -531.445164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.445164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.595853 (E_RNA) where: Base-Base interactions energy: -385.689 where: short stacking energy: -149.714 Base-Backbone interact. energy: -0.723 local terms energy: -145.183882 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -47.901 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: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -528.275774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.275774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.640441 (E_RNA) where: Base-Base interactions energy: -365.150 where: short stacking energy: -137.499 Base-Backbone interact. energy: -0.001 local terms energy: -163.488941 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -47.464 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: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -533.636259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.636259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.802568 (E_RNA) where: Base-Base interactions energy: -378.918 where: short stacking energy: -151.222 Base-Backbone interact. energy: -0.009 local terms energy: -154.875301 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -50.493 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: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -509.075349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.075349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.600183 (E_RNA) where: Base-Base interactions energy: -355.163 where: short stacking energy: -134.020 Base-Backbone interact. energy: -0.043 local terms energy: -154.394379 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -505.598047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.598047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.085061 (E_RNA) where: Base-Base interactions energy: -368.930 where: short stacking energy: -139.818 Base-Backbone interact. energy: 4.004 local terms energy: -141.158872 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -447.687488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.687488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.268888 (E_RNA) where: Base-Base interactions energy: -315.562 where: short stacking energy: -122.356 Base-Backbone interact. energy: -1.050 local terms energy: -136.657531 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -437.849766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.849766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.329343 (E_RNA) where: Base-Base interactions energy: -307.467 where: short stacking energy: -116.181 Base-Backbone interact. energy: 0.718 local terms energy: -133.581165 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -32.432 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -442.927289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.927289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.005068 (E_RNA) where: Base-Base interactions energy: -309.835 where: short stacking energy: -110.210 Base-Backbone interact. energy: -0.037 local terms energy: -134.133066 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -359.662259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.662259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.908261 (E_RNA) where: Base-Base interactions energy: -244.773 where: short stacking energy: -92.746 Base-Backbone interact. energy: -0.578 local terms energy: -118.557802 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -29.415 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -543.551598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.551598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.700565 (E_RNA) where: Base-Base interactions energy: -381.665 where: short stacking energy: -153.595 Base-Backbone interact. energy: -0.043 local terms energy: -161.991927 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -49.704 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: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -537.569640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.569640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.832319 (E_RNA) where: Base-Base interactions energy: -381.242 where: short stacking energy: -153.017 Base-Backbone interact. energy: -0.001 local terms energy: -156.589161 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -48.830 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: 158 Temperature: 1.000000 Total energy: -525.388025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.388025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.500705 (E_RNA) where: Base-Base interactions energy: -371.450 where: short stacking energy: -143.720 Base-Backbone interact. energy: -0.020 local terms energy: -154.030693 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -524.720408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.720408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.321881 (E_RNA) where: Base-Base interactions energy: -369.309 where: short stacking energy: -143.853 Base-Backbone interact. energy: -0.002 local terms energy: -156.011375 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -511.235877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.235877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.454051 (E_RNA) where: Base-Base interactions energy: -364.086 where: short stacking energy: -145.288 Base-Backbone interact. energy: -0.077 local terms energy: -149.341001 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.050 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -513.908821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.908821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.029194 (E_RNA) where: Base-Base interactions energy: -363.319 where: short stacking energy: -141.173 Base-Backbone interact. energy: -0.062 local terms energy: -150.647615 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -437.834833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.834833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.962412 (E_RNA) where: Base-Base interactions energy: -307.784 where: short stacking energy: -113.221 Base-Backbone interact. energy: -1.286 local terms energy: -129.892734 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -429.151691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.151691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.674660 (E_RNA) where: Base-Base interactions energy: -302.571 where: short stacking energy: -109.531 Base-Backbone interact. energy: -0.215 local terms energy: -128.888459 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -34.814 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: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -481.400763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.400763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.355364 (E_RNA) where: Base-Base interactions energy: -351.372 where: short stacking energy: -134.514 Base-Backbone interact. energy: -0.037 local terms energy: -130.946597 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -378.247746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.247746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.805337 (E_RNA) where: Base-Base interactions energy: -269.906 where: short stacking energy: -106.280 Base-Backbone interact. energy: -0.920 local terms energy: -118.911577 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -29.987 Dist. restrs. and SS energy: 9.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.932 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -539.582742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.582742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.634755 (E_RNA) where: Base-Base interactions energy: -371.762 where: short stacking energy: -150.501 Base-Backbone interact. energy: -0.012 local terms energy: -167.860474 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -533.515278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.515278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.589293 (E_RNA) where: Base-Base interactions energy: -379.187 where: short stacking energy: -148.143 Base-Backbone interact. energy: -0.036 local terms energy: -154.366314 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -44.538 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: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -530.799639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.799639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.848317 (E_RNA) where: Base-Base interactions energy: -374.904 where: short stacking energy: -142.594 Base-Backbone interact. energy: -0.002 local terms energy: -156.703465 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -45.323 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -512.192078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.192078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.520271 (E_RNA) where: Base-Base interactions energy: -365.427 where: short stacking energy: -151.186 Base-Backbone interact. energy: -0.001 local terms energy: -147.092979 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -522.227534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.227534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.804077 (E_RNA) where: Base-Base interactions energy: -369.638 where: short stacking energy: -151.034 Base-Backbone interact. energy: -0.054 local terms energy: -153.111291 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -503.933286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.933286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.390921 (E_RNA) where: Base-Base interactions energy: -360.668 where: short stacking energy: -139.029 Base-Backbone interact. energy: -0.013 local terms energy: -143.710481 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -47.653 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: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -454.634634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.634634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.566245 (E_RNA) where: Base-Base interactions energy: -321.029 where: short stacking energy: -118.655 Base-Backbone interact. energy: 2.482 local terms energy: -139.019594 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -478.971591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.971591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.033527 (E_RNA) where: Base-Base interactions energy: -346.319 where: short stacking energy: -130.468 Base-Backbone interact. energy: -0.274 local terms energy: -132.440635 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -42.106 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: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -426.877757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.877757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.999483 (E_RNA) where: Base-Base interactions energy: -305.681 where: short stacking energy: -114.127 Base-Backbone interact. energy: -0.047 local terms energy: -124.778236 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.507 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -351.932730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.932730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.052881 (E_RNA) where: Base-Base interactions energy: -254.851 where: short stacking energy: -87.774 Base-Backbone interact. energy: 0.806 local terms energy: -104.008046 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -3.387 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 6.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -540.388105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.388105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.825423 (E_RNA) where: Base-Base interactions energy: -378.033 where: short stacking energy: -150.754 Base-Backbone interact. energy: -0.132 local terms energy: -162.660394 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -536.093143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.093143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.195800 (E_RNA) where: Base-Base interactions energy: -373.046 where: short stacking energy: -151.371 Base-Backbone interact. energy: -0.001 local terms energy: -163.357315 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -519.578703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.578703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.207720 (E_RNA) where: Base-Base interactions energy: -370.994 where: short stacking energy: -150.547 Base-Backbone interact. energy: -0.012 local terms energy: -149.202240 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -46.371 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: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -519.945904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.945904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.233098 (E_RNA) where: Base-Base interactions energy: -370.344 where: short stacking energy: -144.643 Base-Backbone interact. energy: -0.488 local terms energy: -149.401887 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -501.878720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.878720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.452672 (E_RNA) where: Base-Base interactions energy: -345.934 where: short stacking energy: -128.132 Base-Backbone interact. energy: -0.362 local terms energy: -156.156926 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -45.407 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: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -496.297295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.297295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.786772 (E_RNA) where: Base-Base interactions energy: -357.160 where: short stacking energy: -133.416 Base-Backbone interact. energy: -0.009 local terms energy: -139.617533 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -43.476 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: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -492.079410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.079410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.700281 (E_RNA) where: Base-Base interactions energy: -351.645 where: short stacking energy: -137.135 Base-Backbone interact. energy: 2.370 local terms energy: -143.425502 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -436.097002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.097002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.748657 (E_RNA) where: Base-Base interactions energy: -309.252 where: short stacking energy: -111.354 Base-Backbone interact. energy: 2.228 local terms energy: -129.725255 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -35.219 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: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -384.045987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.045987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.549508 (E_RNA) where: Base-Base interactions energy: -284.326 where: short stacking energy: -106.248 Base-Backbone interact. energy: -0.210 local terms energy: -105.046050 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -32.636 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -399.957754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.957754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.672692 (E_RNA) where: Base-Base interactions energy: -299.579 where: short stacking energy: -100.299 Base-Backbone interact. energy: -0.040 local terms energy: -108.216545 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -26.785 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -542.851187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.851187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.142170 (E_RNA) where: Base-Base interactions energy: -380.666 where: short stacking energy: -150.620 Base-Backbone interact. energy: -0.043 local terms energy: -162.433507 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -48.418 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: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -542.800444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.800444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.935317 (E_RNA) where: Base-Base interactions energy: -376.161 where: short stacking energy: -144.896 Base-Backbone interact. energy: -0.001 local terms energy: -166.773113 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -52.996 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: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -537.472685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.472685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.554319 (E_RNA) where: Base-Base interactions energy: -384.187 where: short stacking energy: -149.929 Base-Backbone interact. energy: -0.003 local terms energy: -153.364563 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -49.951 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: 161 Temperature: 1.050000 Total energy: -510.931110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.931110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.593054 (E_RNA) where: Base-Base interactions energy: -360.248 where: short stacking energy: -144.627 Base-Backbone interact. energy: -0.185 local terms energy: -151.160041 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -507.786453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.786453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.368095 (E_RNA) where: Base-Base interactions energy: -354.142 where: short stacking energy: -127.455 Base-Backbone interact. energy: -0.003 local terms energy: -154.223783 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -46.213 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: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -502.892060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.892060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.368626 (E_RNA) where: Base-Base interactions energy: -357.530 where: short stacking energy: -141.806 Base-Backbone interact. energy: -0.019 local terms energy: -145.819556 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -484.322298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.322298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.694753 (E_RNA) where: Base-Base interactions energy: -345.131 where: short stacking energy: -134.191 Base-Backbone interact. energy: -0.067 local terms energy: -139.497273 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -435.323208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.323208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.109827 (E_RNA) where: Base-Base interactions energy: -306.180 where: short stacking energy: -115.956 Base-Backbone interact. energy: -0.178 local terms energy: -131.751781 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 2.787 (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: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -391.056756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.056756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.263184 (E_RNA) where: Base-Base interactions energy: -286.887 where: short stacking energy: -103.949 Base-Backbone interact. energy: -0.210 local terms energy: -107.166220 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -30.156 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -401.304750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.304750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.419711 (E_RNA) where: Base-Base interactions energy: -283.735 where: short stacking energy: -109.528 Base-Backbone interact. energy: -0.244 local terms energy: -125.441030 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -28.820 Dist. restrs. and SS energy: 8.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -544.102097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.102097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.142690 (E_RNA) where: Base-Base interactions energy: -385.387 where: short stacking energy: -155.572 Base-Backbone interact. energy: -0.002 local terms energy: -161.555103 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.802 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -524.706800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.706800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.984207 (E_RNA) where: Base-Base interactions energy: -375.060 where: short stacking energy: -144.283 Base-Backbone interact. energy: -0.002 local terms energy: -149.922562 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -519.747698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.747698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.262920 (E_RNA) where: Base-Base interactions energy: -371.249 where: short stacking energy: -149.506 Base-Backbone interact. energy: -0.010 local terms energy: -149.003928 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -49.894 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: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -522.548558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.548558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.670294 (E_RNA) where: Base-Base interactions energy: -370.178 where: short stacking energy: -145.886 Base-Backbone interact. energy: -0.014 local terms energy: -152.478206 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -45.809 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -512.406641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.406641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.847258 (E_RNA) where: Base-Base interactions energy: -364.362 where: short stacking energy: -144.696 Base-Backbone interact. energy: -0.018 local terms energy: -148.467957 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -491.425624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.425624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.887692 (E_RNA) where: Base-Base interactions energy: -348.215 where: short stacking energy: -136.103 Base-Backbone interact. energy: -0.007 local terms energy: -143.666394 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -43.399 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: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -468.298041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.298041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.988024 (E_RNA) where: Base-Base interactions energy: -338.482 where: short stacking energy: -132.211 Base-Backbone interact. energy: -0.027 local terms energy: -130.478328 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -416.176087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.176087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.213643 (E_RNA) where: Base-Base interactions energy: -300.160 where: short stacking energy: -114.938 Base-Backbone interact. energy: -0.201 local terms energy: -120.852430 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -414.086232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.086232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.682510 (E_RNA) where: Base-Base interactions energy: -299.196 where: short stacking energy: -112.044 Base-Backbone interact. energy: -0.201 local terms energy: -123.179053 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.893 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -350.637773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.637773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.465275 (E_RNA) where: Base-Base interactions energy: -254.601 where: short stacking energy: -97.375 Base-Backbone interact. energy: -0.178 local terms energy: -108.686006 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -25.751 Dist. restrs. and SS energy: 12.828 (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: 163 Temperature: 0.900000 Total energy: -541.505604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.505604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.540756 (E_RNA) where: Base-Base interactions energy: -378.695 where: short stacking energy: -150.830 Base-Backbone interact. energy: 1.641 local terms energy: -164.487125 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -534.281288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.281288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.697692 (E_RNA) where: Base-Base interactions energy: -373.290 where: short stacking energy: -145.092 Base-Backbone interact. energy: -0.005 local terms energy: -161.402887 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -48.498 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: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -515.399720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.399720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.924170 (E_RNA) where: Base-Base interactions energy: -365.898 where: short stacking energy: -140.909 Base-Backbone interact. energy: -0.111 local terms energy: -149.914897 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -522.869619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.869619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.921925 (E_RNA) where: Base-Base interactions energy: -369.589 where: short stacking energy: -141.845 Base-Backbone interact. energy: -0.169 local terms energy: -153.163621 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -49.733 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: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -502.693381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.693381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.911512 (E_RNA) where: Base-Base interactions energy: -346.992 where: short stacking energy: -136.507 Base-Backbone interact. energy: 1.935 local terms energy: -157.854178 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -498.456710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.456710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.984101 (E_RNA) where: Base-Base interactions energy: -357.978 where: short stacking energy: -135.736 Base-Backbone interact. energy: -0.014 local terms energy: -140.992210 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -41.905 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: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -488.196510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.196510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.344398 (E_RNA) where: Base-Base interactions energy: -347.627 where: short stacking energy: -131.094 Base-Backbone interact. energy: -0.096 local terms energy: -140.621337 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -40.819 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: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -464.871710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.871710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.677429 (E_RNA) where: Base-Base interactions energy: -335.270 where: short stacking energy: -119.861 Base-Backbone interact. energy: -0.080 local terms energy: -130.500892 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -408.898038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.898038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.718035 (E_RNA) where: Base-Base interactions energy: -290.724 where: short stacking energy: -110.677 Base-Backbone interact. energy: 1.720 local terms energy: -122.713429 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -29.069 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -372.733065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.733065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.483234 (E_RNA) where: Base-Base interactions energy: -273.590 where: short stacking energy: -92.544 Base-Backbone interact. energy: 3.589 local terms energy: -108.617963 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -26.441 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -536.739350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.739350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.947257 (E_RNA) where: Base-Base interactions energy: -381.579 where: short stacking energy: -148.340 Base-Backbone interact. energy: -0.015 local terms energy: -155.353091 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -46.245 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: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -535.945081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.945081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.350171 (E_RNA) where: Base-Base interactions energy: -377.400 where: short stacking energy: -150.065 Base-Backbone interact. energy: -0.019 local terms energy: -158.930915 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -49.189 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: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -521.611028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.611028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.959626 (E_RNA) where: Base-Base interactions energy: -369.038 where: short stacking energy: -145.670 Base-Backbone interact. energy: -0.007 local terms energy: -153.601703 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -515.239364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.239364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.751237 (E_RNA) where: Base-Base interactions energy: -367.672 where: short stacking energy: -148.212 Base-Backbone interact. energy: -0.019 local terms energy: -148.060370 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -46.187 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: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -489.854146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.854146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.112240 (E_RNA) where: Base-Base interactions energy: -338.520 where: short stacking energy: -122.819 Base-Backbone interact. energy: -0.011 local terms energy: -151.581600 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -43.642 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: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -504.881062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.881062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.309461 (E_RNA) where: Base-Base interactions energy: -360.169 where: short stacking energy: -143.612 Base-Backbone interact. energy: -0.174 local terms energy: -144.966493 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -492.054126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.054126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.544102 (E_RNA) where: Base-Base interactions energy: -363.415 where: short stacking energy: -146.181 Base-Backbone interact. energy: -0.096 local terms energy: -129.032822 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -46.336 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: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -475.154196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.154196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.619582 (E_RNA) where: Base-Base interactions energy: -334.765 where: short stacking energy: -127.445 Base-Backbone interact. energy: -0.818 local terms energy: -141.305487 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -381.134875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.134875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.399091 (E_RNA) where: Base-Base interactions energy: -274.739 where: short stacking energy: -103.341 Base-Backbone interact. energy: 0.961 local terms energy: -111.620254 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -407.893742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.893742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.386888 (E_RNA) where: Base-Base interactions energy: -294.224 where: short stacking energy: -110.401 Base-Backbone interact. energy: -0.041 local terms energy: -118.121413 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -534.613731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.613731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.936349 (E_RNA) where: Base-Base interactions energy: -375.021 where: short stacking energy: -149.163 Base-Backbone interact. energy: -0.000 local terms energy: -159.914395 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -48.123 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: 165 Temperature: 0.950000 Total energy: -521.165182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.165182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.850783 (E_RNA) where: Base-Base interactions energy: -375.633 where: short stacking energy: -143.739 Base-Backbone interact. energy: -0.005 local terms energy: -146.656402 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -519.175156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.175156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.760019 (E_RNA) where: Base-Base interactions energy: -364.335 where: short stacking energy: -144.583 Base-Backbone interact. energy: -0.008 local terms energy: -156.055309 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -514.051756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.051756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.211607 (E_RNA) where: Base-Base interactions energy: -365.731 where: short stacking energy: -147.444 Base-Backbone interact. energy: -0.002 local terms energy: -148.478322 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -46.525 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: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -506.107448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.107448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.888795 (E_RNA) where: Base-Base interactions energy: -362.197 where: short stacking energy: -146.977 Base-Backbone interact. energy: -0.442 local terms energy: -144.249641 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -495.437493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.437493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.677980 (E_RNA) where: Base-Base interactions energy: -352.535 where: short stacking energy: -130.705 Base-Backbone interact. energy: -0.121 local terms energy: -143.021879 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -43.525 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: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -497.661481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.661481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.113478 (E_RNA) where: Base-Base interactions energy: -346.096 where: short stacking energy: -127.497 Base-Backbone interact. energy: -0.042 local terms energy: -151.975039 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -476.511665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.511665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.838426 (E_RNA) where: Base-Base interactions energy: -342.662 where: short stacking energy: -128.809 Base-Backbone interact. energy: 0.814 local terms energy: -136.884359 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.894 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -367.015149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.015149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.800276 (E_RNA) where: Base-Base interactions energy: -263.109 where: short stacking energy: -97.573 Base-Backbone interact. energy: 0.275 local terms energy: -116.098099 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -28.140 Dist. restrs. and SS energy: 8.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.132 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -415.201015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.201015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.233694 (E_RNA) where: Base-Base interactions energy: -294.382 where: short stacking energy: -109.066 Base-Backbone interact. energy: -0.117 local terms energy: -124.734329 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -536.414098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.414098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.584720 (E_RNA) where: Base-Base interactions energy: -380.261 where: short stacking energy: -156.740 Base-Backbone interact. energy: -0.005 local terms energy: -156.318252 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -536.824323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.824323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.877115 (E_RNA) where: Base-Base interactions energy: -383.923 where: short stacking energy: -149.734 Base-Backbone interact. energy: -0.004 local terms energy: -152.949541 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -48.420 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: 166 Temperature: 1.000000 Total energy: -516.659364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.659364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.032666 (E_RNA) where: Base-Base interactions energy: -368.777 where: short stacking energy: -145.971 Base-Backbone interact. energy: -0.293 local terms energy: -150.239811 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -522.669751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.669751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.988758 (E_RNA) where: Base-Base interactions energy: -376.193 where: short stacking energy: -152.732 Base-Backbone interact. energy: -0.005 local terms energy: -150.093023 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.303 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -501.617564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.617564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.886928 (E_RNA) where: Base-Base interactions energy: -361.373 where: short stacking energy: -136.794 Base-Backbone interact. energy: -0.016 local terms energy: -140.498007 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -500.231780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.231780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.676760 (E_RNA) where: Base-Base interactions energy: -363.662 where: short stacking energy: -137.064 Base-Backbone interact. energy: -0.042 local terms energy: -136.972486 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -43.840 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -493.571534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.571534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.499655 (E_RNA) where: Base-Base interactions energy: -353.233 where: short stacking energy: -140.584 Base-Backbone interact. energy: -0.004 local terms energy: -141.263543 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -45.730 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -489.422826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.422826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.503592 (E_RNA) where: Base-Base interactions energy: -354.926 where: short stacking energy: -136.782 Base-Backbone interact. energy: -0.076 local terms energy: -134.716891 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: 0.081 (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: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -424.270044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.270044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.335888 (E_RNA) where: Base-Base interactions energy: -303.529 where: short stacking energy: -103.467 Base-Backbone interact. energy: 0.498 local terms energy: -123.305534 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -376.726616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.726616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.007306 (E_RNA) where: Base-Base interactions energy: -281.154 where: short stacking energy: -99.058 Base-Backbone interact. energy: -0.768 local terms energy: -98.215642 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -4.842 tors. eta vs tors. theta energy: -28.828 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -534.412857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.412857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.570997 (E_RNA) where: Base-Base interactions energy: -376.217 where: short stacking energy: -146.668 Base-Backbone interact. energy: -0.119 local terms energy: -158.234531 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -43.804 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: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -541.026752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.026752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.373988 (E_RNA) where: Base-Base interactions energy: -375.615 where: short stacking energy: -151.985 Base-Backbone interact. energy: -0.218 local terms energy: -165.540580 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -47.505 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: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -524.405138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.405138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.927492 (E_RNA) where: Base-Base interactions energy: -368.167 where: short stacking energy: -146.639 Base-Backbone interact. energy: -0.034 local terms energy: -156.726567 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -506.168436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.168436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.117653 (E_RNA) where: Base-Base interactions energy: -364.410 where: short stacking energy: -135.812 Base-Backbone interact. energy: -0.080 local terms energy: -142.628230 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -509.711030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.711030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.909762 (E_RNA) where: Base-Base interactions energy: -362.537 where: short stacking energy: -139.553 Base-Backbone interact. energy: -0.017 local terms energy: -147.915246 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -509.537539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.537539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.863119 (E_RNA) where: Base-Base interactions energy: -354.315 where: short stacking energy: -138.509 Base-Backbone interact. energy: -0.020 local terms energy: -155.528122 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -494.556371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.556371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.124595 (E_RNA) where: Base-Base interactions energy: -354.375 where: short stacking energy: -131.798 Base-Backbone interact. energy: -0.077 local terms energy: -140.672950 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -479.677897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.677897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.994620 (E_RNA) where: Base-Base interactions energy: -346.015 where: short stacking energy: -136.492 Base-Backbone interact. energy: -0.260 local terms energy: -133.719272 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -47.377 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: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -413.327431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.327431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.608651 (E_RNA) where: Base-Base interactions energy: -299.504 where: short stacking energy: -110.169 Base-Backbone interact. energy: 0.410 local terms energy: -117.514738 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -32.714 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -401.220581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.220581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.632831 (E_RNA) where: Base-Base interactions energy: -289.036 where: short stacking energy: -107.089 Base-Backbone interact. energy: -0.503 local terms energy: -113.094079 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -33.584 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -541.314688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.314688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.546932 (E_RNA) where: Base-Base interactions energy: -382.845 where: short stacking energy: -153.287 Base-Backbone interact. energy: -0.000 local terms energy: -159.235134 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -534.689141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.689141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.815812 (E_RNA) where: Base-Base interactions energy: -380.053 where: short stacking energy: -147.343 Base-Backbone interact. energy: -0.001 local terms energy: -154.762370 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -48.998 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: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -520.652046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.652046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.973271 (E_RNA) where: Base-Base interactions energy: -367.167 where: short stacking energy: -139.795 Base-Backbone interact. energy: -0.008 local terms energy: -153.797848 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -48.929 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: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -509.501650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.501650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.056256 (E_RNA) where: Base-Base interactions energy: -363.363 where: short stacking energy: -147.646 Base-Backbone interact. energy: -0.024 local terms energy: -146.669642 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -502.944579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.944579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.686837 (E_RNA) where: Base-Base interactions energy: -356.054 where: short stacking energy: -140.150 Base-Backbone interact. energy: -0.157 local terms energy: -147.595104 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -497.778185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.778185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.177576 (E_RNA) where: Base-Base interactions energy: -353.040 where: short stacking energy: -135.377 Base-Backbone interact. energy: -0.030 local terms energy: -145.107667 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -43.888 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -485.571126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.571126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.981100 (E_RNA) where: Base-Base interactions energy: -348.927 where: short stacking energy: -134.334 Base-Backbone interact. energy: -0.017 local terms energy: -137.037035 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -44.694 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -476.546800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.546800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.935771 (E_RNA) where: Base-Base interactions energy: -345.730 where: short stacking energy: -126.111 Base-Backbone interact. energy: -0.007 local terms energy: -137.299421 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.101 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -419.153355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.153355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.192012 (E_RNA) where: Base-Base interactions energy: -306.235 where: short stacking energy: -113.451 Base-Backbone interact. energy: -0.066 local terms energy: -116.285665 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -439.069455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.069455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.246882 (E_RNA) where: Base-Base interactions energy: -318.332 where: short stacking energy: -108.326 Base-Backbone interact. energy: -0.144 local terms energy: -121.770585 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -37.180 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: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -544.957783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.957783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.159420 (E_RNA) where: Base-Base interactions energy: -384.847 where: short stacking energy: -151.477 Base-Backbone interact. energy: -0.022 local terms energy: -160.290131 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -543.608977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.608977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.738756 (E_RNA) where: Base-Base interactions energy: -381.595 where: short stacking energy: -149.315 Base-Backbone interact. energy: -0.002 local terms energy: -162.141538 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -49.739 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: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -526.113454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.113454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.236042 (E_RNA) where: Base-Base interactions energy: -378.249 where: short stacking energy: -146.850 Base-Backbone interact. energy: -0.016 local terms energy: -148.090529 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -518.535320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.535320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.888583 (E_RNA) where: Base-Base interactions energy: -369.487 where: short stacking energy: -147.009 Base-Backbone interact. energy: -0.004 local terms energy: -149.398223 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -510.013181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.013181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.192917 (E_RNA) where: Base-Base interactions energy: -367.231 where: short stacking energy: -144.869 Base-Backbone interact. energy: -0.003 local terms energy: -142.959612 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -44.881 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: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -499.119972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.119972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.395829 (E_RNA) where: Base-Base interactions energy: -348.337 where: short stacking energy: -135.275 Base-Backbone interact. energy: -0.009 local terms energy: -151.049917 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -43.585 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: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -496.520098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.520098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.418016 (E_RNA) where: Base-Base interactions energy: -352.889 where: short stacking energy: -141.005 Base-Backbone interact. energy: -0.004 local terms energy: -144.525037 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -432.680446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.680446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.392825 (E_RNA) where: Base-Base interactions energy: -308.399 where: short stacking energy: -110.308 Base-Backbone interact. energy: 2.207 local terms energy: -130.278856 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -477.723291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.723291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.093222 (E_RNA) where: Base-Base interactions energy: -356.013 where: short stacking energy: -134.925 Base-Backbone interact. energy: -0.001 local terms energy: -122.245688 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -458.616298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.616298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.310139 (E_RNA) where: Base-Base interactions energy: -320.166 where: short stacking energy: -120.273 Base-Backbone interact. energy: -0.344 local terms energy: -138.799615 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -41.641 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: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -539.173461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.173461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.206701 (E_RNA) where: Base-Base interactions energy: -373.212 where: short stacking energy: -147.209 Base-Backbone interact. energy: -0.000 local terms energy: -165.994834 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -47.320 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: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -532.075669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.075669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.176829 (E_RNA) where: Base-Base interactions energy: -370.754 where: short stacking energy: -143.778 Base-Backbone interact. energy: -0.007 local terms energy: -162.347216 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -526.041637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.041637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.095499 (E_RNA) where: Base-Base interactions energy: -377.306 where: short stacking energy: -147.636 Base-Backbone interact. energy: -0.043 local terms energy: -148.746713 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -47.361 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: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -526.881208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.881208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.184528 (E_RNA) where: Base-Base interactions energy: -375.421 where: short stacking energy: -153.136 Base-Backbone interact. energy: -0.010 local terms energy: -151.753436 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -508.960387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.960387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.249259 (E_RNA) where: Base-Base interactions energy: -356.833 where: short stacking energy: -136.006 Base-Backbone interact. energy: -0.003 local terms energy: -152.413206 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -486.685154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.685154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.693671 (E_RNA) where: Base-Base interactions energy: -349.794 where: short stacking energy: -134.730 Base-Backbone interact. energy: -0.218 local terms energy: -137.737673 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -44.331 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -488.451929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.451929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.025776 (E_RNA) where: Base-Base interactions energy: -343.898 where: short stacking energy: -131.044 Base-Backbone interact. energy: -0.075 local terms energy: -145.052376 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -41.509 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: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -432.133195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.133195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.076348 (E_RNA) where: Base-Base interactions energy: -308.518 where: short stacking energy: -117.062 Base-Backbone interact. energy: -0.056 local terms energy: -127.347491 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -31.915 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -483.946975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.946975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.493233 (E_RNA) where: Base-Base interactions energy: -346.409 where: short stacking energy: -132.344 Base-Backbone interact. energy: -0.115 local terms energy: -137.968781 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -43.259 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -457.966706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.966706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.226545 (E_RNA) where: Base-Base interactions energy: -325.519 where: short stacking energy: -134.843 Base-Backbone interact. energy: -0.029 local terms energy: -133.678595 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -546.044271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.044271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.106135 (E_RNA) where: Base-Base interactions energy: -377.781 where: short stacking energy: -151.274 Base-Backbone interact. energy: -0.028 local terms energy: -168.297356 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -51.437 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: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -533.592220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.592220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.101790 (E_RNA) where: Base-Base interactions energy: -371.168 where: short stacking energy: -149.342 Base-Backbone interact. energy: -0.001 local terms energy: -163.044340 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -518.728749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.728749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.928084 (E_RNA) where: Base-Base interactions energy: -366.481 where: short stacking energy: -144.573 Base-Backbone interact. energy: -0.020 local terms energy: -152.426575 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -519.027323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.027323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.239450 (E_RNA) where: Base-Base interactions energy: -366.894 where: short stacking energy: -141.689 Base-Backbone interact. energy: -0.025 local terms energy: -152.584105 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -509.660899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.660899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.061574 (E_RNA) where: Base-Base interactions energy: -357.707 where: short stacking energy: -139.499 Base-Backbone interact. energy: -0.001 local terms energy: -152.353355 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -43.680 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: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -500.591032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.591032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.768484 (E_RNA) where: Base-Base interactions energy: -351.075 where: short stacking energy: -138.952 Base-Backbone interact. energy: -0.033 local terms energy: -149.660449 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -497.153651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.153651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.535378 (E_RNA) where: Base-Base interactions energy: -342.868 where: short stacking energy: -129.458 Base-Backbone interact. energy: -0.114 local terms energy: -154.553154 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -48.298 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: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -492.582123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.582123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.065006 (E_RNA) where: Base-Base interactions energy: -352.224 where: short stacking energy: -131.470 Base-Backbone interact. energy: -0.011 local terms energy: -140.829347 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -46.392 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: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -423.612117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.612117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.889390 (E_RNA) where: Base-Base interactions energy: -310.828 where: short stacking energy: -119.162 Base-Backbone interact. energy: -0.545 local terms energy: -114.761848 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -463.187716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.187716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.739495 (E_RNA) where: Base-Base interactions energy: -338.000 where: short stacking energy: -124.691 Base-Backbone interact. energy: -0.043 local terms energy: -125.695799 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -542.237435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.237435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.500729 (E_RNA) where: Base-Base interactions energy: -379.188 where: short stacking energy: -144.108 Base-Backbone interact. energy: -0.168 local terms energy: -163.751189 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -529.496456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.496456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.819395 (E_RNA) where: Base-Base interactions energy: -372.493 where: short stacking energy: -141.186 Base-Backbone interact. energy: -0.004 local terms energy: -157.322155 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -43.361 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -526.740519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.740519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.994948 (E_RNA) where: Base-Base interactions energy: -373.675 where: short stacking energy: -143.830 Base-Backbone interact. energy: -0.009 local terms energy: -153.424038 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -519.777663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.777663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.052553 (E_RNA) where: Base-Base interactions energy: -372.929 where: short stacking energy: -143.565 Base-Backbone interact. energy: -0.249 local terms energy: -146.875084 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -43.432 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: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -509.443828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.443828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.721332 (E_RNA) where: Base-Base interactions energy: -366.209 where: short stacking energy: -139.519 Base-Backbone interact. energy: -0.002 local terms energy: -143.510528 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -508.432248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.432248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.645539 (E_RNA) where: Base-Base interactions energy: -366.999 where: short stacking energy: -145.679 Base-Backbone interact. energy: -0.206 local terms energy: -141.440510 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -498.969317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.969317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.166893 (E_RNA) where: Base-Base interactions energy: -356.074 where: short stacking energy: -133.374 Base-Backbone interact. energy: -0.025 local terms energy: -143.067444 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -41.958 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: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -479.567676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.567676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.913171 (E_RNA) where: Base-Base interactions energy: -352.654 where: short stacking energy: -135.696 Base-Backbone interact. energy: -0.032 local terms energy: -127.227128 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -454.864396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.864396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.920341 (E_RNA) where: Base-Base interactions energy: -334.462 where: short stacking energy: -133.326 Base-Backbone interact. energy: -0.089 local terms energy: -121.369134 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -412.867962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.867962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.600252 (E_RNA) where: Base-Base interactions energy: -292.001 where: short stacking energy: -107.081 Base-Backbone interact. energy: 1.133 local terms energy: -128.222415 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -538.224713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.224713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.916472 (E_RNA) where: Base-Base interactions energy: -383.318 where: short stacking energy: -150.387 Base-Backbone interact. energy: -0.126 local terms energy: -155.472070 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -525.141795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.141795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.452390 (E_RNA) where: Base-Base interactions energy: -366.123 where: short stacking energy: -148.145 Base-Backbone interact. energy: -0.009 local terms energy: -159.680671 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -538.645685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.645685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.823584 (E_RNA) where: Base-Base interactions energy: -377.192 where: short stacking energy: -151.444 Base-Backbone interact. energy: -0.628 local terms energy: -161.003583 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -49.694 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: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -525.293928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.293928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.609680 (E_RNA) where: Base-Base interactions energy: -367.316 where: short stacking energy: -143.032 Base-Backbone interact. energy: -0.008 local terms energy: -158.286129 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -499.135146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.135146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.540018 (E_RNA) where: Base-Base interactions energy: -355.570 where: short stacking energy: -137.260 Base-Backbone interact. energy: -0.105 local terms energy: -143.864562 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -45.758 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: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -511.272401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.272401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.603859 (E_RNA) where: Base-Base interactions energy: -362.609 where: short stacking energy: -139.540 Base-Backbone interact. energy: -0.001 local terms energy: -148.994025 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -48.200 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: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -489.372440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.372440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.037694 (E_RNA) where: Base-Base interactions energy: -346.582 where: short stacking energy: -134.542 Base-Backbone interact. energy: -0.001 local terms energy: -143.454108 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -44.274 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: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -482.309055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.309055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.874205 (E_RNA) where: Base-Base interactions energy: -361.568 where: short stacking energy: -139.476 Base-Backbone interact. energy: -0.175 local terms energy: -124.629703 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.499 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -474.297767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.297767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.587991 (E_RNA) where: Base-Base interactions energy: -342.644 where: short stacking energy: -128.266 Base-Backbone interact. energy: -0.007 local terms energy: -131.936332 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -42.717 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -413.724161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.724161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.823263 (E_RNA) where: Base-Base interactions energy: -300.304 where: short stacking energy: -113.290 Base-Backbone interact. energy: 0.383 local terms energy: -115.591791 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -32.640 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -530.462522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.462522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.701864 (E_RNA) where: Base-Base interactions energy: -374.237 where: short stacking energy: -143.279 Base-Backbone interact. energy: -0.005 local terms energy: -157.488663 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -531.234342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.234342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.563249 (E_RNA) where: Base-Base interactions energy: -369.735 where: short stacking energy: -146.779 Base-Backbone interact. energy: -0.004 local terms energy: -161.824993 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -44.785 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: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -523.069101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.069101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.335367 (E_RNA) where: Base-Base interactions energy: -373.455 where: short stacking energy: -137.044 Base-Backbone interact. energy: -0.030 local terms energy: -149.850219 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -47.251 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: 174 Temperature: 1.050000 Total energy: -523.657510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.657510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.926523 (E_RNA) where: Base-Base interactions energy: -368.877 where: short stacking energy: -139.419 Base-Backbone interact. energy: -0.031 local terms energy: -155.018729 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -506.558110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.558110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.809545 (E_RNA) where: Base-Base interactions energy: -362.454 where: short stacking energy: -147.005 Base-Backbone interact. energy: -0.004 local terms energy: -144.351404 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -48.411 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: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -502.315956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.315956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.592561 (E_RNA) where: Base-Base interactions energy: -352.952 where: short stacking energy: -132.397 Base-Backbone interact. energy: -0.017 local terms energy: -149.623786 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -41.921 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -481.504082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.504082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.795707 (E_RNA) where: Base-Base interactions energy: -348.132 where: short stacking energy: -128.491 Base-Backbone interact. energy: -0.026 local terms energy: -134.764943 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -478.053256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.053256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.144580 (E_RNA) where: Base-Base interactions energy: -342.810 where: short stacking energy: -123.908 Base-Backbone interact. energy: -0.083 local terms energy: -135.451578 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -472.973751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.973751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.163987 (E_RNA) where: Base-Base interactions energy: -337.426 where: short stacking energy: -129.471 Base-Backbone interact. energy: -0.007 local terms energy: -135.730863 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -39.766 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: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -428.487255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.487255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.630132 (E_RNA) where: Base-Base interactions energy: -307.369 where: short stacking energy: -112.641 Base-Backbone interact. energy: 0.625 local terms energy: -124.886020 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -32.072 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -538.153834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.153834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.257327 (E_RNA) where: Base-Base interactions energy: -379.944 where: short stacking energy: -146.037 Base-Backbone interact. energy: -0.021 local terms energy: -159.475164 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -534.027240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.027240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.518553 (E_RNA) where: Base-Base interactions energy: -380.205 where: short stacking energy: -144.213 Base-Backbone interact. energy: -0.001 local terms energy: -154.312419 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -44.706 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: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -524.109796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.109796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.243497 (E_RNA) where: Base-Base interactions energy: -372.047 where: short stacking energy: -144.917 Base-Backbone interact. energy: -0.001 local terms energy: -152.195882 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -532.647571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.647571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.150644 (E_RNA) where: Base-Base interactions energy: -368.503 where: short stacking energy: -145.248 Base-Backbone interact. energy: -0.001 local terms energy: -164.646762 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -47.931 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: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -509.894228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.894228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.139548 (E_RNA) where: Base-Base interactions energy: -362.301 where: short stacking energy: -141.076 Base-Backbone interact. energy: -0.006 local terms energy: -147.831766 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -491.801455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.801455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.345141 (E_RNA) where: Base-Base interactions energy: -354.207 where: short stacking energy: -134.896 Base-Backbone interact. energy: 1.543 local terms energy: -139.681427 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -41.263 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: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -486.040076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.040076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.547543 (E_RNA) where: Base-Base interactions energy: -338.482 where: short stacking energy: -134.003 Base-Backbone interact. energy: -0.006 local terms energy: -148.895457 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -487.049639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.049639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.036115 (E_RNA) where: Base-Base interactions energy: -341.325 where: short stacking energy: -140.511 Base-Backbone interact. energy: -0.018 local terms energy: -147.693333 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -465.766903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.766903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.970528 (E_RNA) where: Base-Base interactions energy: -332.821 where: short stacking energy: -125.826 Base-Backbone interact. energy: -0.274 local terms energy: -134.030226 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -423.370612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.370612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.305193 (E_RNA) where: Base-Base interactions energy: -288.321 where: short stacking energy: -111.275 Base-Backbone interact. energy: -0.831 local terms energy: -137.153593 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -32.876 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -547.970098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.970098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.229523 (E_RNA) where: Base-Base interactions energy: -380.085 where: short stacking energy: -150.964 Base-Backbone interact. energy: -0.004 local terms energy: -168.140543 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -49.808 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: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -522.407785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.407785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.705873 (E_RNA) where: Base-Base interactions energy: -372.462 where: short stacking energy: -147.538 Base-Backbone interact. energy: -0.002 local terms energy: -150.241872 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -45.749 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: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -523.985392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.985392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.406379 (E_RNA) where: Base-Base interactions energy: -365.807 where: short stacking energy: -142.877 Base-Backbone interact. energy: -0.063 local terms energy: -158.537123 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -46.668 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: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -519.780691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.780691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.307565 (E_RNA) where: Base-Base interactions energy: -370.145 where: short stacking energy: -143.630 Base-Backbone interact. energy: -0.001 local terms energy: -150.161759 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -504.931411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.931411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.588026 (E_RNA) where: Base-Base interactions energy: -350.698 where: short stacking energy: -132.121 Base-Backbone interact. energy: -0.003 local terms energy: -154.886488 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -41.912 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: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -503.095133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.095133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.815873 (E_RNA) where: Base-Base interactions energy: -366.594 where: short stacking energy: -147.067 Base-Backbone interact. energy: -0.004 local terms energy: -137.217760 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -499.214867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.214867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.980189 (E_RNA) where: Base-Base interactions energy: -355.755 where: short stacking energy: -136.700 Base-Backbone interact. energy: -0.001 local terms energy: -144.700021 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -486.901569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.901569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.381098 (E_RNA) where: Base-Base interactions energy: -346.788 where: short stacking energy: -139.408 Base-Backbone interact. energy: -0.033 local terms energy: -140.764167 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -42.634 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -483.076718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.076718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.486354 (E_RNA) where: Base-Base interactions energy: -347.187 where: short stacking energy: -140.477 Base-Backbone interact. energy: -0.004 local terms energy: -138.053168 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.757 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -415.869484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.869484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.228196 (E_RNA) where: Base-Base interactions energy: -298.518 where: short stacking energy: -103.861 Base-Backbone interact. energy: 1.338 local terms energy: -120.048036 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -549.559143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.559143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.587748 (E_RNA) where: Base-Base interactions energy: -391.638 where: short stacking energy: -152.859 Base-Backbone interact. energy: -0.011 local terms energy: -157.938536 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -51.499 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: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -524.454827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.454827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.126425 (E_RNA) where: Base-Base interactions energy: -360.627 where: short stacking energy: -139.761 Base-Backbone interact. energy: -0.002 local terms energy: -164.498284 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -518.679294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.679294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.811324 (E_RNA) where: Base-Base interactions energy: -368.140 where: short stacking energy: -143.992 Base-Backbone interact. energy: -0.001 local terms energy: -150.670245 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -47.059 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: 177 Temperature: 1.050000 Total energy: -527.916080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.916080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.266848 (E_RNA) where: Base-Base interactions energy: -369.007 where: short stacking energy: -139.260 Base-Backbone interact. energy: -0.073 local terms energy: -161.029890 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -507.385459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.385459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.543712 (E_RNA) where: Base-Base interactions energy: -359.350 where: short stacking energy: -132.873 Base-Backbone interact. energy: -0.206 local terms energy: -148.097472 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -501.575442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.575442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.097394 (E_RNA) where: Base-Base interactions energy: -350.044 where: short stacking energy: -139.637 Base-Backbone interact. energy: -0.016 local terms energy: -152.036948 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -492.340677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.340677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.233898 (E_RNA) where: Base-Base interactions energy: -348.690 where: short stacking energy: -138.165 Base-Backbone interact. energy: -0.011 local terms energy: -144.532678 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -42.754 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: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -493.625367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.625367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.720831 (E_RNA) where: Base-Base interactions energy: -344.915 where: short stacking energy: -137.201 Base-Backbone interact. energy: -0.030 local terms energy: -149.264837 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -44.326 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -467.523208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.523208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.661605 (E_RNA) where: Base-Base interactions energy: -336.224 where: short stacking energy: -130.100 Base-Backbone interact. energy: -0.398 local terms energy: -131.040479 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -41.980 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: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -405.792880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.792880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.369419 (E_RNA) where: Base-Base interactions energy: -297.292 where: short stacking energy: -103.811 Base-Backbone interact. energy: -0.223 local terms energy: -113.853613 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -31.574 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -546.684955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.684955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.066432 (E_RNA) where: Base-Base interactions energy: -383.997 where: short stacking energy: -152.339 Base-Backbone interact. energy: -0.001 local terms energy: -163.208883 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -524.207866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.207866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.719013 (E_RNA) where: Base-Base interactions energy: -365.044 where: short stacking energy: -144.773 Base-Backbone interact. energy: -0.002 local terms energy: -159.672984 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -46.369 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: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -525.702413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.702413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.358964 (E_RNA) where: Base-Base interactions energy: -374.194 where: short stacking energy: -150.409 Base-Backbone interact. energy: -0.188 local terms energy: -151.977676 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -515.834927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.834927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.907884 (E_RNA) where: Base-Base interactions energy: -364.917 where: short stacking energy: -142.521 Base-Backbone interact. energy: -0.066 local terms energy: -150.924724 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -47.011 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: 178 Temperature: 1.100000 Total energy: -512.967120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.967120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.437277 (E_RNA) where: Base-Base interactions energy: -362.605 where: short stacking energy: -140.784 Base-Backbone interact. energy: -0.001 local terms energy: -150.830937 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -502.014669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.014669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.467893 (E_RNA) where: Base-Base interactions energy: -352.957 where: short stacking energy: -132.676 Base-Backbone interact. energy: -0.327 local terms energy: -149.228868 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -492.319535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.319535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.743857 (E_RNA) where: Base-Base interactions energy: -350.319 where: short stacking energy: -127.712 Base-Backbone interact. energy: -0.004 local terms energy: -146.851568 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.431 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -486.471680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.471680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.834245 (E_RNA) where: Base-Base interactions energy: -351.029 where: short stacking energy: -136.433 Base-Backbone interact. energy: -0.008 local terms energy: -136.482825 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -433.406507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.406507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.795493 (E_RNA) where: Base-Base interactions energy: -307.181 where: short stacking energy: -113.175 Base-Backbone interact. energy: -0.089 local terms energy: -130.267498 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -30.941 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -462.965289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.965289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.319828 (E_RNA) where: Base-Base interactions energy: -338.044 where: short stacking energy: -129.163 Base-Backbone interact. energy: -0.018 local terms energy: -125.258081 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -42.027 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -542.941624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.941624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.405178 (E_RNA) where: Base-Base interactions energy: -389.300 where: short stacking energy: -151.896 Base-Backbone interact. energy: -0.001 local terms energy: -154.104812 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -46.526 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: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -517.315970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.315970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.709820 (E_RNA) where: Base-Base interactions energy: -369.872 where: short stacking energy: -145.338 Base-Backbone interact. energy: -0.012 local terms energy: -147.825039 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -534.715164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.715164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.800718 (E_RNA) where: Base-Base interactions energy: -384.219 where: short stacking energy: -154.728 Base-Backbone interact. energy: -0.197 local terms energy: -150.385384 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -44.393 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -514.898849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.898849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.381481 (E_RNA) where: Base-Base interactions energy: -360.535 where: short stacking energy: -142.442 Base-Backbone interact. energy: -0.052 local terms energy: -154.794850 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -514.571408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.571408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.046814 (E_RNA) where: Base-Base interactions energy: -357.310 where: short stacking energy: -139.049 Base-Backbone interact. energy: -0.001 local terms energy: -157.735901 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -46.103 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -515.937571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.937571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.473809 (E_RNA) where: Base-Base interactions energy: -367.912 where: short stacking energy: -146.588 Base-Backbone interact. energy: -0.002 local terms energy: -148.559658 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -49.426 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: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -477.011467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.011467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.026575 (E_RNA) where: Base-Base interactions energy: -360.982 where: short stacking energy: -134.442 Base-Backbone interact. energy: -0.015 local terms energy: -116.029654 where: bonds (distance) C4'-P energy: -7.030 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -42.801 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: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -487.034156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.034156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.407793 (E_RNA) where: Base-Base interactions energy: -355.600 where: short stacking energy: -132.144 Base-Backbone interact. energy: -0.379 local terms energy: -131.428542 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -41.456 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: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -425.278016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.278016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.475075 (E_RNA) where: Base-Base interactions energy: -300.219 where: short stacking energy: -115.232 Base-Backbone interact. energy: -0.543 local terms energy: -129.097097 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -454.715646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.715646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.338387 (E_RNA) where: Base-Base interactions energy: -326.438 where: short stacking energy: -117.532 Base-Backbone interact. energy: -0.122 local terms energy: -128.778679 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -526.963946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.963946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.348338 (E_RNA) where: Base-Base interactions energy: -366.617 where: short stacking energy: -145.897 Base-Backbone interact. energy: -0.019 local terms energy: -160.712600 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -46.385 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: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -534.834548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.834548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.930917 (E_RNA) where: Base-Base interactions energy: -382.514 where: short stacking energy: -149.015 Base-Backbone interact. energy: -0.004 local terms energy: -152.413138 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -48.328 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: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -532.404548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.404548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.759095 (E_RNA) where: Base-Base interactions energy: -373.996 where: short stacking energy: -145.826 Base-Backbone interact. energy: -0.009 local terms energy: -158.754019 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -520.896326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.896326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.107887 (E_RNA) where: Base-Base interactions energy: -366.461 where: short stacking energy: -141.372 Base-Backbone interact. energy: -0.281 local terms energy: -154.366099 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -513.100360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.100360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.211322 (E_RNA) where: Base-Base interactions energy: -374.237 where: short stacking energy: -143.764 Base-Backbone interact. energy: -0.001 local terms energy: -138.973666 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -507.236261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.236261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.347477 (E_RNA) where: Base-Base interactions energy: -364.369 where: short stacking energy: -142.005 Base-Backbone interact. energy: -0.002 local terms energy: -144.651682 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -489.357548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.357548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.710857 (E_RNA) where: Base-Base interactions energy: -350.528 where: short stacking energy: -133.909 Base-Backbone interact. energy: -0.092 local terms energy: -139.652263 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -484.493119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.493119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.592450 (E_RNA) where: Base-Base interactions energy: -342.470 where: short stacking energy: -130.213 Base-Backbone interact. energy: -0.255 local terms energy: -141.866763 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -41.361 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: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -477.176448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.176448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.793960 (E_RNA) where: Base-Base interactions energy: -348.759 where: short stacking energy: -135.518 Base-Backbone interact. energy: -0.011 local terms energy: -129.023958 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -404.614084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.614084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.299721 (E_RNA) where: Base-Base interactions energy: -285.392 where: short stacking energy: -101.904 Base-Backbone interact. energy: 0.046 local terms energy: -123.161088 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -538.958103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.958103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.001986 (E_RNA) where: Base-Base interactions energy: -379.090 where: short stacking energy: -151.179 Base-Backbone interact. energy: -0.025 local terms energy: -159.887044 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -543.916778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.916778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.354043 (E_RNA) where: Base-Base interactions energy: -378.973 where: short stacking energy: -150.297 Base-Backbone interact. energy: -0.007 local terms energy: -165.374596 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -525.807565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.807565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.990877 (E_RNA) where: Base-Base interactions energy: -373.179 where: short stacking energy: -145.689 Base-Backbone interact. energy: -0.396 local terms energy: -152.415689 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -46.127 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: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -516.543015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.543015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.915857 (E_RNA) where: Base-Base interactions energy: -357.782 where: short stacking energy: -138.939 Base-Backbone interact. energy: -0.013 local terms energy: -159.120152 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -42.322 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: 181 Temperature: 1.100000 Total energy: -531.741636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.741636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.992072 (E_RNA) where: Base-Base interactions energy: -385.532 where: short stacking energy: -155.007 Base-Backbone interact. energy: -0.002 local terms energy: -146.457503 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -45.911 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: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -506.380847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.380847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.033161 (E_RNA) where: Base-Base interactions energy: -355.978 where: short stacking energy: -141.325 Base-Backbone interact. energy: -0.005 local terms energy: -153.383454 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.334 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -493.115765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.115765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.404893 (E_RNA) where: Base-Base interactions energy: -348.286 where: short stacking energy: -134.913 Base-Backbone interact. energy: -0.001 local terms energy: -145.118212 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -45.939 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: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -484.307674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.307674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.755278 (E_RNA) where: Base-Base interactions energy: -342.533 where: short stacking energy: -127.064 Base-Backbone interact. energy: -0.653 local terms energy: -141.569113 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -41.572 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: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -467.499888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.499888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.886289 (E_RNA) where: Base-Base interactions energy: -333.713 where: short stacking energy: -129.832 Base-Backbone interact. energy: -0.228 local terms energy: -133.945333 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -40.945 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: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -422.450210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.450210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.996604 (E_RNA) where: Base-Base interactions energy: -297.209 where: short stacking energy: -106.792 Base-Backbone interact. energy: -1.055 local terms energy: -127.733251 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -32.784 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: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -533.195755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.195755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.498890 (E_RNA) where: Base-Base interactions energy: -373.527 where: short stacking energy: -144.747 Base-Backbone interact. energy: -0.001 local terms energy: -159.970551 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -48.858 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: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -515.063357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.063357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.181515 (E_RNA) where: Base-Base interactions energy: -371.035 where: short stacking energy: -147.823 Base-Backbone interact. energy: -0.102 local terms energy: -145.169124 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -531.110752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.110752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.547230 (E_RNA) where: Base-Base interactions energy: -378.271 where: short stacking energy: -151.572 Base-Backbone interact. energy: -0.001 local terms energy: -153.274489 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -511.261702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.261702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.244401 (E_RNA) where: Base-Base interactions energy: -363.761 where: short stacking energy: -144.667 Base-Backbone interact. energy: -0.026 local terms energy: -148.456507 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -522.590814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.590814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.782105 (E_RNA) where: Base-Base interactions energy: -370.443 where: short stacking energy: -143.243 Base-Backbone interact. energy: -0.544 local terms energy: -151.795364 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -46.556 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: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -511.382368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.382368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.069934 (E_RNA) where: Base-Base interactions energy: -352.625 where: short stacking energy: -140.332 Base-Backbone interact. energy: -0.004 local terms energy: -159.440176 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -505.535679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.535679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.888643 (E_RNA) where: Base-Base interactions energy: -355.089 where: short stacking energy: -138.324 Base-Backbone interact. energy: -0.001 local terms energy: -151.240570 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -477.409590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.409590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.825799 (E_RNA) where: Base-Base interactions energy: -347.483 where: short stacking energy: -128.283 Base-Backbone interact. energy: 0.578 local terms energy: -131.451953 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -462.730124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.730124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.028370 (E_RNA) where: Base-Base interactions energy: -330.260 where: short stacking energy: -124.702 Base-Backbone interact. energy: -0.100 local terms energy: -132.668675 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -41.489 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: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -411.065804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.065804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.248738 (E_RNA) where: Base-Base interactions energy: -306.481 where: short stacking energy: -113.078 Base-Backbone interact. energy: 8.026 local terms energy: -114.793486 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -29.962 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -536.298923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.298923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.890137 (E_RNA) where: Base-Base interactions energy: -370.540 where: short stacking energy: -146.811 Base-Backbone interact. energy: -0.035 local terms energy: -166.315849 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -528.969236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.969236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.099896 (E_RNA) where: Base-Base interactions energy: -376.952 where: short stacking energy: -143.526 Base-Backbone interact. energy: -0.002 local terms energy: -152.145983 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -506.290713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.290713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.433516 (E_RNA) where: Base-Base interactions energy: -364.407 where: short stacking energy: -139.498 Base-Backbone interact. energy: -0.277 local terms energy: -143.761312 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -44.207 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.012 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -505.707955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.707955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.876368 (E_RNA) where: Base-Base interactions energy: -347.772 where: short stacking energy: -132.806 Base-Backbone interact. energy: -0.414 local terms energy: -157.689926 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -43.017 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: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -503.362088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.362088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.555491 (E_RNA) where: Base-Base interactions energy: -354.440 where: short stacking energy: -136.226 Base-Backbone interact. energy: -0.001 local terms energy: -149.113889 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -499.510681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.510681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.934301 (E_RNA) where: Base-Base interactions energy: -348.378 where: short stacking energy: -135.160 Base-Backbone interact. energy: -0.017 local terms energy: -151.538866 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -512.918832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.918832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.442367 (E_RNA) where: Base-Base interactions energy: -359.308 where: short stacking energy: -143.623 Base-Backbone interact. energy: -0.058 local terms energy: -154.076635 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -45.025 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -487.405870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.405870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.862831 (E_RNA) where: Base-Base interactions energy: -334.297 where: short stacking energy: -131.420 Base-Backbone interact. energy: -0.355 local terms energy: -153.210254 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -44.181 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -455.355318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.355318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.701976 (E_RNA) where: Base-Base interactions energy: -341.907 where: short stacking energy: -120.727 Base-Backbone interact. energy: -0.107 local terms energy: -113.909322 where: bonds (distance) C4'-P energy: -11.003 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -419.898863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.898863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.604929 (E_RNA) where: Base-Base interactions energy: -289.662 where: short stacking energy: -96.575 Base-Backbone interact. energy: -0.843 local terms energy: -133.486844 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -541.484880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.484880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.777374 (E_RNA) where: Base-Base interactions energy: -376.296 where: short stacking energy: -145.992 Base-Backbone interact. energy: -0.000 local terms energy: -165.481276 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -526.046058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.046058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.273234 (E_RNA) where: Base-Base interactions energy: -374.993 where: short stacking energy: -147.550 Base-Backbone interact. energy: -0.004 local terms energy: -151.275571 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -48.795 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: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -508.864011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.864011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.099454 (E_RNA) where: Base-Base interactions energy: -359.546 where: short stacking energy: -137.795 Base-Backbone interact. energy: -0.133 local terms energy: -149.421324 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -44.493 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: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -507.747218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.747218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.782490 (E_RNA) where: Base-Base interactions energy: -360.877 where: short stacking energy: -141.291 Base-Backbone interact. energy: -0.051 local terms energy: -146.853949 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -500.095159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.095159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.170324 (E_RNA) where: Base-Base interactions energy: -359.833 where: short stacking energy: -139.253 Base-Backbone interact. energy: -0.004 local terms energy: -140.333732 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -46.015 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: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -496.595244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.595244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.791590 (E_RNA) where: Base-Base interactions energy: -358.247 where: short stacking energy: -128.961 Base-Backbone interact. energy: -0.059 local terms energy: -138.485529 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -41.993 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: 184 Temperature: 1.200000 Total energy: -492.813386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.813386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.316304 (E_RNA) where: Base-Base interactions energy: -353.500 where: short stacking energy: -135.086 Base-Backbone interact. energy: -0.009 local terms energy: -140.285393 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -487.525911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.525911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.981967 (E_RNA) where: Base-Base interactions energy: -343.821 where: short stacking energy: -138.696 Base-Backbone interact. energy: -0.308 local terms energy: -144.055108 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -44.013 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -459.145534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.145534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.475322 (E_RNA) where: Base-Base interactions energy: -325.287 where: short stacking energy: -118.125 Base-Backbone interact. energy: -0.004 local terms energy: -136.667347 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.483 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -417.543555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.543555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.255782 (E_RNA) where: Base-Base interactions energy: -308.787 where: short stacking energy: -106.898 Base-Backbone interact. energy: 1.827 local terms energy: -112.295675 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -542.593929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.593929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.875238 (E_RNA) where: Base-Base interactions energy: -380.607 where: short stacking energy: -153.142 Base-Backbone interact. energy: -0.239 local terms energy: -162.029393 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -46.444 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: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -524.228565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.228565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.279764 (E_RNA) where: Base-Base interactions energy: -375.910 where: short stacking energy: -148.192 Base-Backbone interact. energy: -0.045 local terms energy: -148.325168 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -49.237 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: 185 Temperature: 1.000000 Total energy: -527.695705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.695705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.048796 (E_RNA) where: Base-Base interactions energy: -371.106 where: short stacking energy: -141.335 Base-Backbone interact. energy: -0.003 local terms energy: -156.939402 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -46.435 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: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -512.430015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.430015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.637436 (E_RNA) where: Base-Base interactions energy: -365.538 where: short stacking energy: -146.868 Base-Backbone interact. energy: -0.988 local terms energy: -146.111330 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -513.901250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.901250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.213141 (E_RNA) where: Base-Base interactions energy: -359.801 where: short stacking energy: -136.423 Base-Backbone interact. energy: -0.042 local terms energy: -154.370767 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -45.203 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: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -514.555072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.555072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.925305 (E_RNA) where: Base-Base interactions energy: -366.128 where: short stacking energy: -141.702 Base-Backbone interact. energy: -0.003 local terms energy: -149.256409 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -490.450960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.450960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.747836 (E_RNA) where: Base-Base interactions energy: -350.289 where: short stacking energy: -131.749 Base-Backbone interact. energy: -0.000 local terms energy: -140.459063 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -41.981 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: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -489.634766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.634766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.948051 (E_RNA) where: Base-Base interactions energy: -348.591 where: short stacking energy: -133.711 Base-Backbone interact. energy: -0.053 local terms energy: -141.303738 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -444.276660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.276660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.309696 (E_RNA) where: Base-Base interactions energy: -328.404 where: short stacking energy: -119.564 Base-Backbone interact. energy: 0.002 local terms energy: -117.554146 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -387.485036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.485036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.416747 (E_RNA) where: Base-Base interactions energy: -284.029 where: short stacking energy: -104.763 Base-Backbone interact. energy: 0.868 local terms energy: -108.255645 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -24.795 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -548.217521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.217521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.574085 (E_RNA) where: Base-Base interactions energy: -382.862 where: short stacking energy: -150.122 Base-Backbone interact. energy: -0.241 local terms energy: -165.470916 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -51.242 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: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -532.270726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.270726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.580370 (E_RNA) where: Base-Base interactions energy: -382.332 where: short stacking energy: -145.853 Base-Backbone interact. energy: -0.016 local terms energy: -150.903012 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -522.797934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.797934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.945545 (E_RNA) where: Base-Base interactions energy: -367.655 where: short stacking energy: -140.592 Base-Backbone interact. energy: 0.162 local terms energy: -155.452977 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -47.802 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: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -509.340027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.340027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.791858 (E_RNA) where: Base-Base interactions energy: -365.343 where: short stacking energy: -142.146 Base-Backbone interact. energy: -0.001 local terms energy: -144.447385 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -513.791771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.791771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.608770 (E_RNA) where: Base-Base interactions energy: -367.575 where: short stacking energy: -149.657 Base-Backbone interact. energy: -0.007 local terms energy: -148.544172 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -515.018225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.018225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.397643 (E_RNA) where: Base-Base interactions energy: -356.723 where: short stacking energy: -135.396 Base-Backbone interact. energy: -0.116 local terms energy: -158.558934 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -497.052026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.052026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.153981 (E_RNA) where: Base-Base interactions energy: -372.307 where: short stacking energy: -141.563 Base-Backbone interact. energy: -0.023 local terms energy: -124.823929 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -41.678 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: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -481.083731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.083731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.577435 (E_RNA) where: Base-Base interactions energy: -345.688 where: short stacking energy: -131.948 Base-Backbone interact. energy: -0.029 local terms energy: -135.860190 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -454.547713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.547713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.700658 (E_RNA) where: Base-Base interactions energy: -320.528 where: short stacking energy: -121.567 Base-Backbone interact. energy: -0.127 local terms energy: -136.688061 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.642 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -388.827718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.827718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.501753 (E_RNA) where: Base-Base interactions energy: -277.650 where: short stacking energy: -106.866 Base-Backbone interact. energy: 2.649 local terms energy: -118.501572 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 4.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -537.580009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.580009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.935219 (E_RNA) where: Base-Base interactions energy: -376.049 where: short stacking energy: -149.838 Base-Backbone interact. energy: -0.015 local terms energy: -161.871306 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -536.079030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.079030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.491042 (E_RNA) where: Base-Base interactions energy: -381.571 where: short stacking energy: -149.721 Base-Backbone interact. energy: -0.003 local terms energy: -155.233927 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -525.093426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.093426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.455867 (E_RNA) where: Base-Base interactions energy: -367.168 where: short stacking energy: -145.821 Base-Backbone interact. energy: -0.011 local terms energy: -158.737970 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -519.037196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.037196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.288345 (E_RNA) where: Base-Base interactions energy: -376.697 where: short stacking energy: -150.081 Base-Backbone interact. energy: -0.001 local terms energy: -142.590121 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -48.743 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: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -519.321237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.321237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.568014 (E_RNA) where: Base-Base interactions energy: -373.380 where: short stacking energy: -147.799 Base-Backbone interact. energy: -0.043 local terms energy: -147.919412 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -505.670169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.670169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.229813 (E_RNA) where: Base-Base interactions energy: -364.224 where: short stacking energy: -144.736 Base-Backbone interact. energy: -0.028 local terms energy: -141.985941 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.560 (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: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -495.370291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.370291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.607225 (E_RNA) where: Base-Base interactions energy: -353.859 where: short stacking energy: -133.291 Base-Backbone interact. energy: -0.003 local terms energy: -141.916655 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -43.061 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -479.981392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.981392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.580006 (E_RNA) where: Base-Base interactions energy: -343.651 where: short stacking energy: -130.123 Base-Backbone interact. energy: -0.007 local terms energy: -136.922069 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -44.176 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: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -445.073404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.073404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.654164 (E_RNA) where: Base-Base interactions energy: -321.835 where: short stacking energy: -116.678 Base-Backbone interact. energy: -0.081 local terms energy: -123.738123 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -39.189 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: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -354.795587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.795587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.729515 (E_RNA) where: Base-Base interactions energy: -254.957 where: short stacking energy: -86.065 Base-Backbone interact. energy: -0.510 local terms energy: -110.617156 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -28.321 Dist. restrs. and SS energy: 9.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -538.220585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.220585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.318269 (E_RNA) where: Base-Base interactions energy: -373.215 where: short stacking energy: -143.975 Base-Backbone interact. energy: -0.011 local terms energy: -165.092298 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.892 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: 188 Temperature: 0.950000 Total energy: -543.668089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.668089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.780306 (E_RNA) where: Base-Base interactions energy: -383.228 where: short stacking energy: -152.235 Base-Backbone interact. energy: -0.001 local terms energy: -160.551645 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -50.698 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: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -522.029031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.029031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.241480 (E_RNA) where: Base-Base interactions energy: -366.194 where: short stacking energy: -144.024 Base-Backbone interact. energy: 0.033 local terms energy: -156.080356 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -522.170440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.170440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.437195 (E_RNA) where: Base-Base interactions energy: -371.588 where: short stacking energy: -144.086 Base-Backbone interact. energy: -0.005 local terms energy: -155.353375 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.509 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -530.129573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.129573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.203022 (E_RNA) where: Base-Base interactions energy: -373.496 where: short stacking energy: -148.475 Base-Backbone interact. energy: -0.007 local terms energy: -156.699976 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -47.536 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: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -502.321456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.321456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.696300 (E_RNA) where: Base-Base interactions energy: -358.884 where: short stacking energy: -143.057 Base-Backbone interact. energy: -0.006 local terms energy: -143.806236 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -45.840 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: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -501.781991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.781991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.935319 (E_RNA) where: Base-Base interactions energy: -350.584 where: short stacking energy: -133.215 Base-Backbone interact. energy: -0.045 local terms energy: -151.306047 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -43.863 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -509.001910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.001910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.269245 (E_RNA) where: Base-Base interactions energy: -359.874 where: short stacking energy: -141.420 Base-Backbone interact. energy: -0.002 local terms energy: -149.393151 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -397.840615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.840615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.463475 (E_RNA) where: Base-Base interactions energy: -276.406 where: short stacking energy: -97.959 Base-Backbone interact. energy: 1.776 local terms energy: -126.833731 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -31.227 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -440.552158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.552158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.827816 (E_RNA) where: Base-Base interactions energy: -313.704 where: short stacking energy: -113.882 Base-Backbone interact. energy: -0.009 local terms energy: -128.418111 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -539.578447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.578447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.961470 (E_RNA) where: Base-Base interactions energy: -375.628 where: short stacking energy: -148.196 Base-Backbone interact. energy: -0.201 local terms energy: -164.131746 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -540.164798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.164798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.472122 (E_RNA) where: Base-Base interactions energy: -375.148 where: short stacking energy: -147.777 Base-Backbone interact. energy: -0.012 local terms energy: -165.312873 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -528.812136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.812136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.317400 (E_RNA) where: Base-Base interactions energy: -364.341 where: short stacking energy: -137.651 Base-Backbone interact. energy: -0.002 local terms energy: -164.974609 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -48.478 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: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -511.856303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.856303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.634518 (E_RNA) where: Base-Base interactions energy: -357.497 where: short stacking energy: -139.808 Base-Backbone interact. energy: -0.009 local terms energy: -155.212971 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -512.840303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.840303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.129217 (E_RNA) where: Base-Base interactions energy: -361.429 where: short stacking energy: -142.592 Base-Backbone interact. energy: -0.003 local terms energy: -152.551939 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -504.206595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.206595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.065725 (E_RNA) where: Base-Base interactions energy: -356.797 where: short stacking energy: -137.520 Base-Backbone interact. energy: -0.012 local terms energy: -148.255943 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -500.157979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.157979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.524188 (E_RNA) where: Base-Base interactions energy: -352.568 where: short stacking energy: -134.769 Base-Backbone interact. energy: -0.004 local terms energy: -147.951682 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -486.935639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.935639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.401821 (E_RNA) where: Base-Base interactions energy: -346.818 where: short stacking energy: -132.612 Base-Backbone interact. energy: -0.081 local terms energy: -140.503092 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -42.239 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: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -406.288566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.288566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.133283 (E_RNA) where: Base-Base interactions energy: -293.140 where: short stacking energy: -113.879 Base-Backbone interact. energy: 1.005 local terms energy: -116.998140 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -31.063 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -439.414228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.414228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.802428 (E_RNA) where: Base-Base interactions energy: -309.615 where: short stacking energy: -114.959 Base-Backbone interact. energy: 0.620 local terms energy: -132.090264 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -538.949673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.949673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.327149 (E_RNA) where: Base-Base interactions energy: -380.028 where: short stacking energy: -153.590 Base-Backbone interact. energy: 0.797 local terms energy: -160.096086 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -534.978023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.978023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.152669 (E_RNA) where: Base-Base interactions energy: -380.075 where: short stacking energy: -149.644 Base-Backbone interact. energy: -0.074 local terms energy: -155.003804 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -524.545638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.545638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.774920 (E_RNA) where: Base-Base interactions energy: -378.433 where: short stacking energy: -147.073 Base-Backbone interact. energy: 0.057 local terms energy: -147.622057 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -508.797973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.797973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.001341 (E_RNA) where: Base-Base interactions energy: -362.108 where: short stacking energy: -135.941 Base-Backbone interact. energy: -0.131 local terms energy: -146.762434 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -44.531 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: 190 Temperature: 1.100000 Total energy: -513.537891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.537891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.139908 (E_RNA) where: Base-Base interactions energy: -357.778 where: short stacking energy: -140.984 Base-Backbone interact. energy: -0.004 local terms energy: -156.357940 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -499.732005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.732005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.478554 (E_RNA) where: Base-Base interactions energy: -356.667 where: short stacking energy: -138.368 Base-Backbone interact. energy: -0.003 local terms energy: -146.999676 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -497.810470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.810470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.549547 (E_RNA) where: Base-Base interactions energy: -350.670 where: short stacking energy: -144.154 Base-Backbone interact. energy: -0.064 local terms energy: -147.815645 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -48.652 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: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -486.041160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.041160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.143210 (E_RNA) where: Base-Base interactions energy: -336.580 where: short stacking energy: -127.559 Base-Backbone interact. energy: -0.391 local terms energy: -149.172481 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -436.009012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.009012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.592246 (E_RNA) where: Base-Base interactions energy: -308.361 where: short stacking energy: -114.544 Base-Backbone interact. energy: 0.134 local terms energy: -130.365949 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -398.291925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.291925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.878032 (E_RNA) where: Base-Base interactions energy: -305.671 where: short stacking energy: -114.881 Base-Backbone interact. energy: 2.036 local terms energy: -100.242878 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -6.309 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 5.586 (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: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -540.051564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.051564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.637186 (E_RNA) where: Base-Base interactions energy: -381.949 where: short stacking energy: -147.022 Base-Backbone interact. energy: -0.059 local terms energy: -158.629347 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -522.046389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.046389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.378518 (E_RNA) where: Base-Base interactions energy: -364.735 where: short stacking energy: -140.874 Base-Backbone interact. energy: -0.182 local terms energy: -157.461148 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -44.670 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: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -516.775274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.775274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.143281 (E_RNA) where: Base-Base interactions energy: -363.650 where: short stacking energy: -141.643 Base-Backbone interact. energy: -0.031 local terms energy: -153.462319 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -516.971057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.971057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.458266 (E_RNA) where: Base-Base interactions energy: -365.946 where: short stacking energy: -142.091 Base-Backbone interact. energy: -0.001 local terms energy: -151.511652 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -46.581 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: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -507.067625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.067625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.408246 (E_RNA) where: Base-Base interactions energy: -354.813 where: short stacking energy: -131.898 Base-Backbone interact. energy: -0.081 local terms energy: -152.513520 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -44.134 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: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -502.923324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.923324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.229668 (E_RNA) where: Base-Base interactions energy: -360.841 where: short stacking energy: -141.555 Base-Backbone interact. energy: -0.029 local terms energy: -143.557651 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -45.016 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -502.165273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.165273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.667869 (E_RNA) where: Base-Base interactions energy: -355.867 where: short stacking energy: -142.502 Base-Backbone interact. energy: -0.011 local terms energy: -146.789591 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -44.128 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: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -482.503675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.503675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.085954 (E_RNA) where: Base-Base interactions energy: -347.431 where: short stacking energy: -134.792 Base-Backbone interact. energy: 0.458 local terms energy: -136.428906 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -429.488146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.488146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.159874 (E_RNA) where: Base-Base interactions energy: -313.753 where: short stacking energy: -117.829 Base-Backbone interact. energy: -0.026 local terms energy: -118.381184 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -33.978 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -398.070363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.070363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.054708 (E_RNA) where: Base-Base interactions energy: -287.283 where: short stacking energy: -105.107 Base-Backbone interact. energy: 2.132 local terms energy: -116.904228 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -30.112 Dist. restrs. and SS energy: 3.984 (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: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -545.179926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.179926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.320784 (E_RNA) where: Base-Base interactions energy: -386.118 where: short stacking energy: -155.941 Base-Backbone interact. energy: -0.004 local terms energy: -159.198765 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -51.312 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: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -527.780215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.780215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.967857 (E_RNA) where: Base-Base interactions energy: -374.246 where: short stacking energy: -146.690 Base-Backbone interact. energy: -0.027 local terms energy: -153.695091 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -542.646719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.646719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.893867 (E_RNA) where: Base-Base interactions energy: -379.603 where: short stacking energy: -148.419 Base-Backbone interact. energy: -0.004 local terms energy: -163.286129 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -526.549203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.549203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.719603 (E_RNA) where: Base-Base interactions energy: -374.343 where: short stacking energy: -148.459 Base-Backbone interact. energy: -0.001 local terms energy: -152.376095 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -50.101 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: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -504.943653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.943653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.072715 (E_RNA) where: Base-Base interactions energy: -352.354 where: short stacking energy: -131.699 Base-Backbone interact. energy: -0.001 local terms energy: -152.717548 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -46.601 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: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -505.476515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.476515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.759153 (E_RNA) where: Base-Base interactions energy: -356.857 where: short stacking energy: -137.785 Base-Backbone interact. energy: -0.730 local terms energy: -148.172206 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -496.287085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.287085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.344719 (E_RNA) where: Base-Base interactions energy: -361.268 where: short stacking energy: -140.390 Base-Backbone interact. energy: -0.004 local terms energy: -135.072883 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -480.557222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.557222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.766758 (E_RNA) where: Base-Base interactions energy: -349.278 where: short stacking energy: -127.706 Base-Backbone interact. energy: -0.005 local terms energy: -131.484581 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -426.722507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.722507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.585519 (E_RNA) where: Base-Base interactions energy: -310.871 where: short stacking energy: -106.250 Base-Backbone interact. energy: 1.792 local terms energy: -118.904513 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -30.067 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -428.710753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.710753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.076138 (E_RNA) where: Base-Base interactions energy: -320.651 where: short stacking energy: -121.911 Base-Backbone interact. energy: -0.922 local terms energy: -109.503182 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -538.807452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.807452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.840429 (E_RNA) where: Base-Base interactions energy: -378.386 where: short stacking energy: -146.379 Base-Backbone interact. energy: -0.003 local terms energy: -160.450999 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -49.191 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: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -531.298744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.298744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.777020 (E_RNA) where: Base-Base interactions energy: -372.368 where: short stacking energy: -149.810 Base-Backbone interact. energy: -0.007 local terms energy: -159.489739 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -512.862319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.862319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.194011 (E_RNA) where: Base-Base interactions energy: -363.656 where: short stacking energy: -140.812 Base-Backbone interact. energy: -0.112 local terms energy: -149.876489 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -526.910444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.910444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.372161 (E_RNA) where: Base-Base interactions energy: -375.136 where: short stacking energy: -149.249 Base-Backbone interact. energy: -0.003 local terms energy: -152.233924 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -43.028 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: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -512.748717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.748717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.895800 (E_RNA) where: Base-Base interactions energy: -363.957 where: short stacking energy: -136.889 Base-Backbone interact. energy: -0.139 local terms energy: -148.800308 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -511.280077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.280077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.433467 (E_RNA) where: Base-Base interactions energy: -358.151 where: short stacking energy: -142.154 Base-Backbone interact. energy: -0.270 local terms energy: -153.012815 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -513.247821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.247821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.637072 (E_RNA) where: Base-Base interactions energy: -364.849 where: short stacking energy: -139.738 Base-Backbone interact. energy: -0.009 local terms energy: -148.778475 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -509.812895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.812895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.929456 (E_RNA) where: Base-Base interactions energy: -367.836 where: short stacking energy: -144.066 Base-Backbone interact. energy: -0.000 local terms energy: -142.251713 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.117 (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: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -411.482422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.482422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.932368 (E_RNA) where: Base-Base interactions energy: -311.045 where: short stacking energy: -101.443 Base-Backbone interact. energy: 0.440 local terms energy: -105.065427 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -414.711621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.711621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.962455 (E_RNA) where: Base-Base interactions energy: -295.464 where: short stacking energy: -110.138 Base-Backbone interact. energy: -0.046 local terms energy: -120.451841 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -537.311011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.311011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.460465 (E_RNA) where: Base-Base interactions energy: -375.266 where: short stacking energy: -145.862 Base-Backbone interact. energy: -0.003 local terms energy: -162.191708 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -47.836 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: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -532.548272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.548272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.733715 (E_RNA) where: Base-Base interactions energy: -377.454 where: short stacking energy: -144.798 Base-Backbone interact. energy: -0.051 local terms energy: -155.227928 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -46.337 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: 194 Temperature: 1.000000 Total energy: -520.862171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.862171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.374371 (E_RNA) where: Base-Base interactions energy: -358.240 where: short stacking energy: -139.447 Base-Backbone interact. energy: -0.095 local terms energy: -163.414359 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -529.261648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.261648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.491708 (E_RNA) where: Base-Base interactions energy: -374.087 where: short stacking energy: -141.697 Base-Backbone interact. energy: -0.013 local terms energy: -155.391580 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -521.544196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.544196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.735181 (E_RNA) where: Base-Base interactions energy: -369.178 where: short stacking energy: -151.124 Base-Backbone interact. energy: -0.001 local terms energy: -152.555355 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -48.115 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: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -498.209473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.209473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.589813 (E_RNA) where: Base-Base interactions energy: -341.053 where: short stacking energy: -124.696 Base-Backbone interact. energy: -0.184 local terms energy: -157.352864 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -496.931143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.931143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.395392 (E_RNA) where: Base-Base interactions energy: -359.408 where: short stacking energy: -139.720 Base-Backbone interact. energy: 0.750 local terms energy: -138.953002 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -504.315179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.315179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.825841 (E_RNA) where: Base-Base interactions energy: -366.206 where: short stacking energy: -147.319 Base-Backbone interact. energy: -0.023 local terms energy: -138.596246 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -46.121 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: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -431.599348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.599348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.291530 (E_RNA) where: Base-Base interactions energy: -313.026 where: short stacking energy: -118.723 Base-Backbone interact. energy: -0.164 local terms energy: -121.101075 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -419.613430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.613430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.539854 (E_RNA) where: Base-Base interactions energy: -305.629 where: short stacking energy: -108.107 Base-Backbone interact. energy: 0.220 local terms energy: -115.130635 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -31.936 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: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -540.995019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.995019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.239753 (E_RNA) where: Base-Base interactions energy: -384.731 where: short stacking energy: -153.753 Base-Backbone interact. energy: -0.068 local terms energy: -157.217050 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -526.899888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.899888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.171967 (E_RNA) where: Base-Base interactions energy: -371.733 where: short stacking energy: -144.050 Base-Backbone interact. energy: -0.041 local terms energy: -155.398835 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -528.212367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.212367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.374442 (E_RNA) where: Base-Base interactions energy: -372.205 where: short stacking energy: -153.409 Base-Backbone interact. energy: -0.047 local terms energy: -156.122136 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -47.943 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: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -528.222563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.222563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.675017 (E_RNA) where: Base-Base interactions energy: -371.589 where: short stacking energy: -146.040 Base-Backbone interact. energy: -0.008 local terms energy: -157.078157 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -511.560707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.560707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.068251 (E_RNA) where: Base-Base interactions energy: -364.398 where: short stacking energy: -140.755 Base-Backbone interact. energy: -0.187 local terms energy: -147.482627 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -44.113 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: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -504.160673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.160673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.320583 (E_RNA) where: Base-Base interactions energy: -350.606 where: short stacking energy: -132.809 Base-Backbone interact. energy: -0.409 local terms energy: -153.305462 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -40.928 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: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -501.652840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.652840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.009376 (E_RNA) where: Base-Base interactions energy: -359.787 where: short stacking energy: -138.053 Base-Backbone interact. energy: -0.013 local terms energy: -142.209031 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -45.230 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: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -477.646589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.646589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.807719 (E_RNA) where: Base-Base interactions energy: -346.091 where: short stacking energy: -132.507 Base-Backbone interact. energy: -0.257 local terms energy: -132.459411 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -42.563 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: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -439.860894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.860894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.561996 (E_RNA) where: Base-Base interactions energy: -317.773 where: short stacking energy: -115.611 Base-Backbone interact. energy: -0.270 local terms energy: -122.518709 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -35.722 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: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -400.280637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.280637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.110988 (E_RNA) where: Base-Base interactions energy: -280.366 where: short stacking energy: -95.413 Base-Backbone interact. energy: -0.223 local terms energy: -123.522438 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -532.085005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.085005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.263375 (E_RNA) where: Base-Base interactions energy: -375.791 where: short stacking energy: -146.410 Base-Backbone interact. energy: -0.003 local terms energy: -156.657874 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -517.424616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.424616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.958762 (E_RNA) where: Base-Base interactions energy: -360.373 where: short stacking energy: -141.783 Base-Backbone interact. energy: 0.442 local terms energy: -158.027750 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -45.980 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: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -528.800518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.800518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.102327 (E_RNA) where: Base-Base interactions energy: -372.665 where: short stacking energy: -147.847 Base-Backbone interact. energy: -0.109 local terms energy: -156.328511 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -47.715 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: 196 Temperature: 1.050000 Total energy: -518.547614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.547614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.934932 (E_RNA) where: Base-Base interactions energy: -369.639 where: short stacking energy: -143.583 Base-Backbone interact. energy: -0.004 local terms energy: -149.391898 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -511.486559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.486559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.645985 (E_RNA) where: Base-Base interactions energy: -368.021 where: short stacking energy: -150.005 Base-Backbone interact. energy: -0.001 local terms energy: -143.623710 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -491.266578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.266578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.549290 (E_RNA) where: Base-Base interactions energy: -347.232 where: short stacking energy: -131.288 Base-Backbone interact. energy: -0.025 local terms energy: -144.292130 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -494.672733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.672733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.343221 (E_RNA) where: Base-Base interactions energy: -348.418 where: short stacking energy: -136.514 Base-Backbone interact. energy: -0.001 local terms energy: -146.924636 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -45.659 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: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -497.229043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.229043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.446058 (E_RNA) where: Base-Base interactions energy: -355.289 where: short stacking energy: -132.685 Base-Backbone interact. energy: -0.005 local terms energy: -142.152227 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -420.381672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.381672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.283952 (E_RNA) where: Base-Base interactions energy: -296.221 where: short stacking energy: -103.157 Base-Backbone interact. energy: -0.375 local terms energy: -127.687631 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -392.005242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.005242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.310719 (E_RNA) where: Base-Base interactions energy: -275.050 where: short stacking energy: -104.335 Base-Backbone interact. energy: 2.614 local terms energy: -123.874699 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -34.235 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: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -538.499164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.499164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.691026 (E_RNA) where: Base-Base interactions energy: -381.634 where: short stacking energy: -146.300 Base-Backbone interact. energy: -0.002 local terms energy: -158.244332 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -546.572575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.572575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.054426 (E_RNA) where: Base-Base interactions energy: -378.355 where: short stacking energy: -154.216 Base-Backbone interact. energy: -0.002 local terms energy: -168.696986 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -51.336 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: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -516.118603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.118603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.761150 (E_RNA) where: Base-Base interactions energy: -360.716 where: short stacking energy: -140.404 Base-Backbone interact. energy: -0.006 local terms energy: -158.112981 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -527.740913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.740913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.951980 (E_RNA) where: Base-Base interactions energy: -372.549 where: short stacking energy: -146.113 Base-Backbone interact. energy: -0.042 local terms energy: -155.361557 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -513.161074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.161074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.423807 (E_RNA) where: Base-Base interactions energy: -364.335 where: short stacking energy: -141.683 Base-Backbone interact. energy: -0.040 local terms energy: -149.224981 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -501.180870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.180870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.335316 (E_RNA) where: Base-Base interactions energy: -353.282 where: short stacking energy: -137.174 Base-Backbone interact. energy: -0.008 local terms energy: -148.045549 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -46.486 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: 197 Temperature: 1.200000 Total energy: -485.899038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.899038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.515066 (E_RNA) where: Base-Base interactions energy: -344.633 where: short stacking energy: -134.842 Base-Backbone interact. energy: -0.116 local terms energy: -141.765989 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -484.107399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.107399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.367001 (E_RNA) where: Base-Base interactions energy: -338.959 where: short stacking energy: -131.207 Base-Backbone interact. energy: -0.706 local terms energy: -144.701712 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -424.496263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.496263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.982919 (E_RNA) where: Base-Base interactions energy: -305.063 where: short stacking energy: -104.971 Base-Backbone interact. energy: -0.097 local terms energy: -123.822710 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -401.605939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.605939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.522028 (E_RNA) where: Base-Base interactions energy: -284.752 where: short stacking energy: -102.119 Base-Backbone interact. energy: 1.145 local terms energy: -123.914331 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -30.861 Dist. restrs. and SS energy: 5.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -532.829363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.829363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.286578 (E_RNA) where: Base-Base interactions energy: -372.103 where: short stacking energy: -144.031 Base-Backbone interact. energy: -0.019 local terms energy: -161.164589 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -45.120 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: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -541.369941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.369941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.472838 (E_RNA) where: Base-Base interactions energy: -376.618 where: short stacking energy: -148.944 Base-Backbone interact. energy: -0.004 local terms energy: -164.851309 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -49.724 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: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -526.757006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.757006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.435266 (E_RNA) where: Base-Base interactions energy: -367.572 where: short stacking energy: -146.169 Base-Backbone interact. energy: -0.021 local terms energy: -159.842401 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -47.910 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: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -520.127138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.127138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.784890 (E_RNA) where: Base-Base interactions energy: -363.804 where: short stacking energy: -143.298 Base-Backbone interact. energy: -0.001 local terms energy: -156.979655 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -510.575032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.575032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.176732 (E_RNA) where: Base-Base interactions energy: -361.004 where: short stacking energy: -147.477 Base-Backbone interact. energy: -0.000 local terms energy: -150.172647 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -44.650 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: 198 Temperature: 1.150000 Total energy: -513.065601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.065601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.263345 (E_RNA) where: Base-Base interactions energy: -368.246 where: short stacking energy: -137.862 Base-Backbone interact. energy: -0.196 local terms energy: -144.821309 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -45.169 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: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -494.990429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.990429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.301556 (E_RNA) where: Base-Base interactions energy: -354.283 where: short stacking energy: -133.692 Base-Backbone interact. energy: -0.002 local terms energy: -141.016302 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -480.715163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.715163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.988365 (E_RNA) where: Base-Base interactions energy: -339.431 where: short stacking energy: -126.690 Base-Backbone interact. energy: -0.170 local terms energy: -141.386699 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -42.762 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: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -427.934043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.934043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.933024 (E_RNA) where: Base-Base interactions energy: -295.735 where: short stacking energy: -109.095 Base-Backbone interact. energy: -0.136 local terms energy: -136.062037 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -32.021 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -398.218604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.218604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.054346 (E_RNA) where: Base-Base interactions energy: -274.428 where: short stacking energy: -107.244 Base-Backbone interact. energy: -0.119 local terms energy: -127.508036 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -30.455 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -544.319542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.319542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.658033 (E_RNA) where: Base-Base interactions energy: -380.505 where: short stacking energy: -149.227 Base-Backbone interact. energy: -0.480 local terms energy: -163.672929 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -530.383806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.383806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.855635 (E_RNA) where: Base-Base interactions energy: -372.111 where: short stacking energy: -153.232 Base-Backbone interact. energy: -0.005 local terms energy: -158.740338 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -526.531995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.531995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.812870 (E_RNA) where: Base-Base interactions energy: -364.099 where: short stacking energy: -144.156 Base-Backbone interact. energy: -0.031 local terms energy: -163.101964 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -517.715458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.715458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.842448 (E_RNA) where: Base-Base interactions energy: -366.682 where: short stacking energy: -144.588 Base-Backbone interact. energy: -0.008 local terms energy: -151.152313 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -48.109 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: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -521.079754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.079754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.560573 (E_RNA) where: Base-Base interactions energy: -368.174 where: short stacking energy: -150.044 Base-Backbone interact. energy: -0.113 local terms energy: -153.272901 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -45.976 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: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -507.387238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.387238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.780069 (E_RNA) where: Base-Base interactions energy: -364.957 where: short stacking energy: -144.513 Base-Backbone interact. energy: -0.205 local terms energy: -142.617993 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -45.894 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: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -497.220041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.220041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.819112 (E_RNA) where: Base-Base interactions energy: -340.420 where: short stacking energy: -137.104 Base-Backbone interact. energy: -0.004 local terms energy: -157.395286 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -47.726 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: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -432.466824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.466824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.274966 (E_RNA) where: Base-Base interactions energy: -315.989 where: short stacking energy: -115.891 Base-Backbone interact. energy: 0.738 local terms energy: -118.024777 where: bonds (distance) C4'-P energy: -11.329 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -31.987 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -462.296180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.296180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.919859 (E_RNA) where: Base-Base interactions energy: -320.691 where: short stacking energy: -121.518 Base-Backbone interact. energy: 1.664 local terms energy: -144.159181 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -400.999204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.999204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.798050 (E_RNA) where: Base-Base interactions energy: -276.430 where: short stacking energy: -97.139 Base-Backbone interact. energy: -0.022 local terms energy: -128.345679 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: 3.799 (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: 200 Temperature: 0.900000 Total energy: -551.316569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.316569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.531042 (E_RNA) where: Base-Base interactions energy: -386.277 where: short stacking energy: -154.729 Base-Backbone interact. energy: 0.532 local terms energy: -165.786354 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -528.381565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.381565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.805227 (E_RNA) where: Base-Base interactions energy: -374.174 where: short stacking energy: -147.262 Base-Backbone interact. energy: -0.001 local terms energy: -154.629430 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -528.922883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.922883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.173453 (E_RNA) where: Base-Base interactions energy: -371.161 where: short stacking energy: -150.064 Base-Backbone interact. energy: -0.002 local terms energy: -158.010537 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -498.578991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.578991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.772945 (E_RNA) where: Base-Base interactions energy: -358.686 where: short stacking energy: -137.601 Base-Backbone interact. energy: -0.188 local terms energy: -139.899173 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -526.119303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.119303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.203856 (E_RNA) where: Base-Base interactions energy: -374.779 where: short stacking energy: -143.454 Base-Backbone interact. energy: -0.002 local terms energy: -151.422874 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -498.429631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.429631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.632102 (E_RNA) where: Base-Base interactions energy: -346.719 where: short stacking energy: -136.787 Base-Backbone interact. energy: -0.011 local terms energy: -152.902622 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -45.789 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: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -497.170556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.170556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.521495 (E_RNA) where: Base-Base interactions energy: -354.652 where: short stacking energy: -138.541 Base-Backbone interact. energy: -0.018 local terms energy: -142.851913 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -441.471585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.471585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.133697 (E_RNA) where: Base-Base interactions energy: -315.068 where: short stacking energy: -118.183 Base-Backbone interact. energy: 1.010 local terms energy: -128.075219 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -34.772 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: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -390.901839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.901839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.198028 (E_RNA) where: Base-Base interactions energy: -273.689 where: short stacking energy: -96.711 Base-Backbone interact. energy: -0.688 local terms energy: -120.821589 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -33.437 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: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -454.638988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.638988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.984856 (E_RNA) where: Base-Base interactions energy: -329.003 where: short stacking energy: -121.804 Base-Backbone interact. energy: -0.281 local terms energy: -125.701323 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -41.362 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: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -550.898496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.898496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.033349 (E_RNA) where: Base-Base interactions energy: -381.489 where: short stacking energy: -150.488 Base-Backbone interact. energy: -0.042 local terms energy: -169.768533 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -518.368742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.368742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.669170 (E_RNA) where: Base-Base interactions energy: -368.388 where: short stacking energy: -146.730 Base-Backbone interact. energy: -0.007 local terms energy: -150.274023 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -43.788 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -534.056755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.056755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.756285 (E_RNA) where: Base-Base interactions energy: -379.378 where: short stacking energy: -151.339 Base-Backbone interact. energy: -0.005 local terms energy: -155.373448 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -518.183710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.183710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.404377 (E_RNA) where: Base-Base interactions energy: -366.386 where: short stacking energy: -146.095 Base-Backbone interact. energy: -0.241 local terms energy: -151.777783 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -500.086133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.086133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.341362 (E_RNA) where: Base-Base interactions energy: -362.628 where: short stacking energy: -139.097 Base-Backbone interact. energy: -0.012 local terms energy: -140.435240 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.734 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -514.280446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.280446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.864991 (E_RNA) where: Base-Base interactions energy: -364.170 where: short stacking energy: -143.031 Base-Backbone interact. energy: -0.003 local terms energy: -150.691888 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -45.134 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -510.875593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.875593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.337986 (E_RNA) where: Base-Base interactions energy: -367.990 where: short stacking energy: -145.079 Base-Backbone interact. energy: -0.027 local terms energy: -143.320928 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -438.018642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.018642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.702120 (E_RNA) where: Base-Base interactions energy: -315.421 where: short stacking energy: -117.890 Base-Backbone interact. energy: 1.345 local terms energy: -125.625753 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -30.925 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: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -417.002023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.002023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.035566 (E_RNA) where: Base-Base interactions energy: -315.613 where: short stacking energy: -108.925 Base-Backbone interact. energy: -1.168 local terms energy: -104.253666 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -30.881 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -444.042998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.042998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.455498 (E_RNA) where: Base-Base interactions energy: -327.225 where: short stacking energy: -119.712 Base-Backbone interact. energy: -0.083 local terms energy: -117.147161 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -541.772470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.772470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.920922 (E_RNA) where: Base-Base interactions energy: -383.218 where: short stacking energy: -149.977 Base-Backbone interact. energy: -0.014 local terms energy: -158.688700 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -521.445136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.445136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.602299 (E_RNA) where: Base-Base interactions energy: -365.122 where: short stacking energy: -140.649 Base-Backbone interact. energy: -0.762 local terms energy: -155.718347 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -46.803 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: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -527.516269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.516269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.895407 (E_RNA) where: Base-Base interactions energy: -368.770 where: short stacking energy: -144.396 Base-Backbone interact. energy: -0.158 local terms energy: -158.966888 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -529.590375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.590375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.678296 (E_RNA) where: Base-Base interactions energy: -375.676 where: short stacking energy: -138.813 Base-Backbone interact. energy: -0.002 local terms energy: -153.999693 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -518.797149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.797149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.995226 (E_RNA) where: Base-Base interactions energy: -367.230 where: short stacking energy: -140.860 Base-Backbone interact. energy: -0.503 local terms energy: -151.262461 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -497.151357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.151357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.238329 (E_RNA) where: Base-Base interactions energy: -364.189 where: short stacking energy: -139.580 Base-Backbone interact. energy: -0.006 local terms energy: -137.389120 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.346 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -494.610368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.610368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.823179 (E_RNA) where: Base-Base interactions energy: -346.924 where: short stacking energy: -126.809 Base-Backbone interact. energy: -0.068 local terms energy: -147.831237 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -442.034287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.034287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.978385 (E_RNA) where: Base-Base interactions energy: -320.964 where: short stacking energy: -117.497 Base-Backbone interact. energy: 0.622 local terms energy: -124.636395 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -457.979571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.979571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.558055 (E_RNA) where: Base-Base interactions energy: -326.771 where: short stacking energy: -120.545 Base-Backbone interact. energy: -0.006 local terms energy: -131.780539 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -408.018395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.018395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.770491 (E_RNA) where: Base-Base interactions energy: -300.011 where: short stacking energy: -101.193 Base-Backbone interact. energy: 0.505 local terms energy: -113.264030 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -31.532 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -535.802918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.802918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.118455 (E_RNA) where: Base-Base interactions energy: -378.951 where: short stacking energy: -144.481 Base-Backbone interact. energy: -0.015 local terms energy: -157.152642 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -47.966 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: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -535.145488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.145488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.582233 (E_RNA) where: Base-Base interactions energy: -365.229 where: short stacking energy: -145.003 Base-Backbone interact. energy: -0.164 local terms energy: -170.188753 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -520.963996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.963996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.175754 (E_RNA) where: Base-Base interactions energy: -368.195 where: short stacking energy: -144.547 Base-Backbone interact. energy: -0.045 local terms energy: -152.935246 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -520.838180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.838180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.216473 (E_RNA) where: Base-Base interactions energy: -372.520 where: short stacking energy: -147.304 Base-Backbone interact. energy: -0.001 local terms energy: -148.695092 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -510.771408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.771408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.805322 (E_RNA) where: Base-Base interactions energy: -368.015 where: short stacking energy: -141.396 Base-Backbone interact. energy: 0.884 local terms energy: -143.673844 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -46.512 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: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -513.379477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.379477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.643958 (E_RNA) where: Base-Base interactions energy: -368.207 where: short stacking energy: -136.914 Base-Backbone interact. energy: -0.016 local terms energy: -145.421640 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -500.663825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.663825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.174856 (E_RNA) where: Base-Base interactions energy: -353.997 where: short stacking energy: -141.853 Base-Backbone interact. energy: -0.007 local terms energy: -147.170861 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -45.286 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: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -472.030529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.030529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.360103 (E_RNA) where: Base-Base interactions energy: -343.648 where: short stacking energy: -130.385 Base-Backbone interact. energy: -0.032 local terms energy: -128.679430 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -432.795618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.795618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.597790 (E_RNA) where: Base-Base interactions energy: -308.874 where: short stacking energy: -108.007 Base-Backbone interact. energy: -1.035 local terms energy: -128.688414 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 5.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -408.792751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.792751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.210076 (E_RNA) where: Base-Base interactions energy: -296.858 where: short stacking energy: -118.207 Base-Backbone interact. energy: 0.376 local terms energy: -117.728160 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -29.608 Dist. restrs. and SS energy: 5.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -540.983376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.983376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.504699 (E_RNA) where: Base-Base interactions energy: -370.902 where: short stacking energy: -156.863 Base-Backbone interact. energy: -0.013 local terms energy: -170.589718 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -535.878478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.878478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.077473 (E_RNA) where: Base-Base interactions energy: -382.828 where: short stacking energy: -151.307 Base-Backbone interact. energy: -0.049 local terms energy: -153.200481 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -48.106 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: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -522.124813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.124813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.835048 (E_RNA) where: Base-Base interactions energy: -363.584 where: short stacking energy: -138.254 Base-Backbone interact. energy: -0.004 local terms energy: -159.247489 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -48.144 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: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -507.561556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.561556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.757027 (E_RNA) where: Base-Base interactions energy: -361.263 where: short stacking energy: -140.920 Base-Backbone interact. energy: -0.013 local terms energy: -146.481031 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -42.652 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -509.776147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.776147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.076493 (E_RNA) where: Base-Base interactions energy: -362.549 where: short stacking energy: -141.987 Base-Backbone interact. energy: -0.054 local terms energy: -147.474161 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -46.851 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: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -504.194289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.194289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.314985 (E_RNA) where: Base-Base interactions energy: -356.877 where: short stacking energy: -137.625 Base-Backbone interact. energy: 0.801 local terms energy: -148.239026 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -47.483 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: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -492.629642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.629642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.924525 (E_RNA) where: Base-Base interactions energy: -360.913 where: short stacking energy: -140.976 Base-Backbone interact. energy: -0.002 local terms energy: -132.100291 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -479.435668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.435668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.810763 (E_RNA) where: Base-Base interactions energy: -340.103 where: short stacking energy: -129.933 Base-Backbone interact. energy: -0.135 local terms energy: -139.571833 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -417.819069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.819069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.680333 (E_RNA) where: Base-Base interactions energy: -298.872 where: short stacking energy: -118.319 Base-Backbone interact. energy: -0.115 local terms energy: -122.692923 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -32.380 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -385.424630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.424630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.730603 (E_RNA) where: Base-Base interactions energy: -288.225 where: short stacking energy: -100.785 Base-Backbone interact. energy: 0.915 local terms energy: -105.420307 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -29.252 Dist. restrs. and SS energy: 7.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -540.098650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.098650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.485435 (E_RNA) where: Base-Base interactions energy: -379.842 where: short stacking energy: -150.424 Base-Backbone interact. energy: -0.002 local terms energy: -160.641754 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -534.443562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.443562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.586898 (E_RNA) where: Base-Base interactions energy: -385.349 where: short stacking energy: -150.836 Base-Backbone interact. energy: -0.372 local terms energy: -148.865598 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -45.783 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: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -522.983612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.983612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.245334 (E_RNA) where: Base-Base interactions energy: -365.463 where: short stacking energy: -138.314 Base-Backbone interact. energy: 0.102 local terms energy: -157.884624 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -46.694 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: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -530.146270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.146270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.381871 (E_RNA) where: Base-Base interactions energy: -378.199 where: short stacking energy: -148.299 Base-Backbone interact. energy: -0.016 local terms energy: -152.166816 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -46.394 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: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -508.891414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.891414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.570598 (E_RNA) where: Base-Base interactions energy: -362.094 where: short stacking energy: -142.983 Base-Backbone interact. energy: -0.086 local terms energy: -147.390298 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -43.681 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: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -494.717107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.717107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.209875 (E_RNA) where: Base-Base interactions energy: -350.510 where: short stacking energy: -135.761 Base-Backbone interact. energy: -0.212 local terms energy: -144.486882 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -48.086 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: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -499.189620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.189620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.461193 (E_RNA) where: Base-Base interactions energy: -359.741 where: short stacking energy: -142.117 Base-Backbone interact. energy: -0.468 local terms energy: -139.252137 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -46.576 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: 205 Temperature: 1.250000 Total energy: -471.250662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.250662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.141137 (E_RNA) where: Base-Base interactions energy: -341.021 where: short stacking energy: -131.230 Base-Backbone interact. energy: -0.082 local terms energy: -131.037700 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -42.831 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: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -439.154887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.154887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.120509 (E_RNA) where: Base-Base interactions energy: -312.271 where: short stacking energy: -115.219 Base-Backbone interact. energy: -0.157 local terms energy: -127.692738 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -33.580 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: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -403.153463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.153463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.118038 (E_RNA) where: Base-Base interactions energy: -279.225 where: short stacking energy: -105.246 Base-Backbone interact. energy: -0.117 local terms energy: -130.776283 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -32.476 Dist. restrs. and SS energy: 6.965 (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: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -535.838752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.838752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.266348 (E_RNA) where: Base-Base interactions energy: -375.116 where: short stacking energy: -149.457 Base-Backbone interact. energy: -0.383 local terms energy: -160.767837 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -47.898 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: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -533.751098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.751098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.428701 (E_RNA) where: Base-Base interactions energy: -371.900 where: short stacking energy: -151.818 Base-Backbone interact. energy: -0.304 local terms energy: -162.224761 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -529.279671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.279671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.386980 (E_RNA) where: Base-Base interactions energy: -370.629 where: short stacking energy: -147.315 Base-Backbone interact. energy: -0.006 local terms energy: -159.940430 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -521.668615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.668615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.051350 (E_RNA) where: Base-Base interactions energy: -368.096 where: short stacking energy: -146.550 Base-Backbone interact. energy: -0.005 local terms energy: -153.950365 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -48.972 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: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -502.274248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.274248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.671390 (E_RNA) where: Base-Base interactions energy: -351.114 where: short stacking energy: -132.135 Base-Backbone interact. energy: 3.187 local terms energy: -154.743948 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -510.318039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.318039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.655081 (E_RNA) where: Base-Base interactions energy: -362.084 where: short stacking energy: -139.043 Base-Backbone interact. energy: -0.000 local terms energy: -148.570936 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -496.613576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.613576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.759258 (E_RNA) where: Base-Base interactions energy: -355.892 where: short stacking energy: -136.103 Base-Backbone interact. energy: -0.008 local terms energy: -140.859360 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -44.993 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: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -469.534035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.534035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.740148 (E_RNA) where: Base-Base interactions energy: -337.941 where: short stacking energy: -128.263 Base-Backbone interact. energy: -0.008 local terms energy: -132.881672 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -411.400512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.400512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.110890 (E_RNA) where: Base-Base interactions energy: -292.026 where: short stacking energy: -108.872 Base-Backbone interact. energy: -0.225 local terms energy: -121.860019 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -32.129 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -440.444987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.444987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.845421 (E_RNA) where: Base-Base interactions energy: -312.924 where: short stacking energy: -115.374 Base-Backbone interact. energy: 0.162 local terms energy: -130.083020 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -540.811052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.811052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.159406 (E_RNA) where: Base-Base interactions energy: -374.067 where: short stacking energy: -149.662 Base-Backbone interact. energy: -0.002 local terms energy: -167.089811 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -532.309603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.309603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.840698 (E_RNA) where: Base-Base interactions energy: -369.955 where: short stacking energy: -144.203 Base-Backbone interact. energy: -0.001 local terms energy: -162.884944 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -519.563507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.563507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.714399 (E_RNA) where: Base-Base interactions energy: -367.260 where: short stacking energy: -142.181 Base-Backbone interact. energy: -0.001 local terms energy: -152.648071 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -505.133965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.133965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.979948 (E_RNA) where: Base-Base interactions energy: -355.734 where: short stacking energy: -138.520 Base-Backbone interact. energy: 1.516 local terms energy: -151.761593 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -44.223 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: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -517.708006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.708006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.871589 (E_RNA) where: Base-Base interactions energy: -352.748 where: short stacking energy: -142.542 Base-Backbone interact. energy: -0.210 local terms energy: -165.913345 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -509.049740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.049740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.360705 (E_RNA) where: Base-Base interactions energy: -363.707 where: short stacking energy: -145.750 Base-Backbone interact. energy: -0.049 local terms energy: -145.604505 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -498.347718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.347718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.953960 (E_RNA) where: Base-Base interactions energy: -352.952 where: short stacking energy: -140.245 Base-Backbone interact. energy: -0.030 local terms energy: -145.972329 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -46.379 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: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -426.897812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.897812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.597681 (E_RNA) where: Base-Base interactions energy: -304.505 where: short stacking energy: -99.736 Base-Backbone interact. energy: -0.046 local terms energy: -123.046050 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -461.610409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.610409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.949574 (E_RNA) where: Base-Base interactions energy: -330.350 where: short stacking energy: -118.519 Base-Backbone interact. energy: -0.236 local terms energy: -132.363879 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -427.430301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.430301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.314916 (E_RNA) where: Base-Base interactions energy: -308.248 where: short stacking energy: -110.270 Base-Backbone interact. energy: 0.481 local terms energy: -122.547633 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -31.995 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -541.304173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.304173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.542868 (E_RNA) where: Base-Base interactions energy: -381.479 where: short stacking energy: -150.327 Base-Backbone interact. energy: -0.001 local terms energy: -160.063134 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -535.968444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.968444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.447638 (E_RNA) where: Base-Base interactions energy: -366.060 where: short stacking energy: -148.541 Base-Backbone interact. energy: -0.008 local terms energy: -170.379529 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -46.500 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: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -524.797781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.797781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.184282 (E_RNA) where: Base-Base interactions energy: -372.510 where: short stacking energy: -147.763 Base-Backbone interact. energy: -0.022 local terms energy: -152.972925 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -512.486482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.486482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.977679 (E_RNA) where: Base-Base interactions energy: -355.778 where: short stacking energy: -139.684 Base-Backbone interact. energy: -0.146 local terms energy: -157.053454 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -48.411 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: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -517.555723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.555723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.713056 (E_RNA) where: Base-Base interactions energy: -365.777 where: short stacking energy: -143.123 Base-Backbone interact. energy: -0.003 local terms energy: -151.933178 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -506.253774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.253774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.377615 (E_RNA) where: Base-Base interactions energy: -357.114 where: short stacking energy: -139.088 Base-Backbone interact. energy: -0.018 local terms energy: -149.245751 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -44.004 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: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -505.833897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.833897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.575488 (E_RNA) where: Base-Base interactions energy: -354.598 where: short stacking energy: -135.678 Base-Backbone interact. energy: -0.015 local terms energy: -151.961625 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -46.183 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: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -437.849714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.849714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.153491 (E_RNA) where: Base-Base interactions energy: -311.215 where: short stacking energy: -113.493 Base-Backbone interact. energy: -0.029 local terms energy: -129.908729 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -35.008 Dist. restrs. and SS energy: 3.304 (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: 208 Temperature: 1.300000 Total energy: -459.359226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.359226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.233540 (E_RNA) where: Base-Base interactions energy: -323.296 where: short stacking energy: -115.815 Base-Backbone interact. energy: -0.015 local terms energy: -136.922222 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -417.030801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.030801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.349316 (E_RNA) where: Base-Base interactions energy: -294.045 where: short stacking energy: -101.357 Base-Backbone interact. energy: 0.941 local terms energy: -128.245640 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -34.587 Dist. restrs. and SS energy: 4.319 (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: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -541.447951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.447951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.783920 (E_RNA) where: Base-Base interactions energy: -376.802 where: short stacking energy: -148.175 Base-Backbone interact. energy: -0.001 local terms energy: -164.980270 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -49.225 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: 209 Temperature: 0.950000 Total energy: -541.584763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.584763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.747961 (E_RNA) where: Base-Base interactions energy: -388.283 where: short stacking energy: -158.986 Base-Backbone interact. energy: -0.001 local terms energy: -153.463899 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -51.189 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: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -534.809253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.809253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.221263 (E_RNA) where: Base-Base interactions energy: -373.974 where: short stacking energy: -149.688 Base-Backbone interact. energy: -0.012 local terms energy: -161.235496 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -521.148659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.148659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.550782 (E_RNA) where: Base-Base interactions energy: -362.888 where: short stacking energy: -146.753 Base-Backbone interact. energy: -0.738 local terms energy: -157.924363 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -49.363 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: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -505.011217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.011217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.477841 (E_RNA) where: Base-Base interactions energy: -354.475 where: short stacking energy: -138.573 Base-Backbone interact. energy: -0.019 local terms energy: -150.983734 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -46.712 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: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -499.631999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.631999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.838436 (E_RNA) where: Base-Base interactions energy: -362.459 where: short stacking energy: -137.368 Base-Backbone interact. energy: -0.002 local terms energy: -137.706706 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -44.634 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -494.046653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.046653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.338304 (E_RNA) where: Base-Base interactions energy: -360.717 where: short stacking energy: -145.367 Base-Backbone interact. energy: -0.004 local terms energy: -133.617777 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -463.609401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.609401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.817969 (E_RNA) where: Base-Base interactions energy: -333.041 where: short stacking energy: -126.364 Base-Backbone interact. energy: 0.174 local terms energy: -131.951007 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -411.595614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.595614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.135609 (E_RNA) where: Base-Base interactions energy: -293.153 where: short stacking energy: -113.427 Base-Backbone interact. energy: 2.905 local terms energy: -124.887679 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -33.423 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -414.011913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.011913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.225155 (E_RNA) where: Base-Base interactions energy: -310.751 where: short stacking energy: -111.375 Base-Backbone interact. energy: -0.092 local terms energy: -107.382800 where: bonds (distance) C4'-P energy: -11.269 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -30.949 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -543.166658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.166658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.524312 (E_RNA) where: Base-Base interactions energy: -384.605 where: short stacking energy: -153.890 Base-Backbone interact. energy: -0.002 local terms energy: -158.917298 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -48.294 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: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -538.322667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.322667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.801546 (E_RNA) where: Base-Base interactions energy: -375.882 where: short stacking energy: -148.493 Base-Backbone interact. energy: -0.001 local terms energy: -162.918822 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -47.656 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: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -519.755090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.755090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.404060 (E_RNA) where: Base-Base interactions energy: -367.029 where: short stacking energy: -141.538 Base-Backbone interact. energy: -1.451 local terms energy: -151.924761 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -44.273 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -515.836610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.836610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.532065 (E_RNA) where: Base-Base interactions energy: -348.775 where: short stacking energy: -143.866 Base-Backbone interact. energy: -0.003 local terms energy: -167.754083 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -48.462 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: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -504.077247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.077247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.635045 (E_RNA) where: Base-Base interactions energy: -365.712 where: short stacking energy: -142.067 Base-Backbone interact. energy: -0.247 local terms energy: -138.676266 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -498.797792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.797792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.910150 (E_RNA) where: Base-Base interactions energy: -351.971 where: short stacking energy: -133.202 Base-Backbone interact. energy: -0.001 local terms energy: -147.345723 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -45.303 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -492.214394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.214394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.709092 (E_RNA) where: Base-Base interactions energy: -348.928 where: short stacking energy: -136.599 Base-Backbone interact. energy: -0.001 local terms energy: -143.780714 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -45.656 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: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -459.768792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.768792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.013594 (E_RNA) where: Base-Base interactions energy: -332.982 where: short stacking energy: -124.867 Base-Backbone interact. energy: 1.466 local terms energy: -128.497205 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -35.105 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: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -433.481271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.481271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.518790 (E_RNA) where: Base-Base interactions energy: -305.786 where: short stacking energy: -107.890 Base-Backbone interact. energy: -0.532 local terms energy: -128.200136 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -391.180945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.180945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.913958 (E_RNA) where: Base-Base interactions energy: -265.973 where: short stacking energy: -99.513 Base-Backbone interact. energy: -0.103 local terms energy: -128.838520 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -30.568 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -551.390678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.390678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.617213 (E_RNA) where: Base-Base interactions energy: -378.573 where: short stacking energy: -146.974 Base-Backbone interact. energy: -0.003 local terms energy: -173.041935 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -50.416 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: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -538.469184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.469184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.621337 (E_RNA) where: Base-Base interactions energy: -376.370 where: short stacking energy: -148.772 Base-Backbone interact. energy: -0.002 local terms energy: -162.249695 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -524.486385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.486385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.693082 (E_RNA) where: Base-Base interactions energy: -370.111 where: short stacking energy: -142.866 Base-Backbone interact. energy: -0.181 local terms energy: -154.401716 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -49.140 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: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -516.183249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.183249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.598397 (E_RNA) where: Base-Base interactions energy: -369.525 where: short stacking energy: -149.041 Base-Backbone interact. energy: -0.001 local terms energy: -147.072288 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -47.965 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: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -510.971280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.971280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.147915 (E_RNA) where: Base-Base interactions energy: -362.484 where: short stacking energy: -143.804 Base-Backbone interact. energy: -0.015 local terms energy: -148.648462 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -49.481 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: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -499.345975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.345975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.837664 (E_RNA) where: Base-Base interactions energy: -350.309 where: short stacking energy: -139.364 Base-Backbone interact. energy: -0.037 local terms energy: -149.491422 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -497.783343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.783343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.117789 (E_RNA) where: Base-Base interactions energy: -362.103 where: short stacking energy: -139.487 Base-Backbone interact. energy: -0.001 local terms energy: -136.013808 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -43.682 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: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -462.597528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.597528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.852133 (E_RNA) where: Base-Base interactions energy: -338.330 where: short stacking energy: -125.574 Base-Backbone interact. energy: -0.182 local terms energy: -124.340630 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -36.728 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: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -432.688228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.688228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.972692 (E_RNA) where: Base-Base interactions energy: -310.690 where: short stacking energy: -113.225 Base-Backbone interact. energy: -1.119 local terms energy: -122.163162 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -395.364074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.364074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.757829 (E_RNA) where: Base-Base interactions energy: -284.978 where: short stacking energy: -105.527 Base-Backbone interact. energy: 0.364 local terms energy: -115.144043 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 4.394 (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: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -547.994188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.994188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.114019 (E_RNA) where: Base-Base interactions energy: -383.293 where: short stacking energy: -151.779 Base-Backbone interact. energy: -0.009 local terms energy: -164.812552 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -48.112 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: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -541.284456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.284456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.382279 (E_RNA) where: Base-Base interactions energy: -383.844 where: short stacking energy: -149.726 Base-Backbone interact. energy: -0.120 local terms energy: -157.418329 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -536.047414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.047414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.299146 (E_RNA) where: Base-Base interactions energy: -378.448 where: short stacking energy: -153.620 Base-Backbone interact. energy: -0.023 local terms energy: -157.828524 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -515.673776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.673776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.298705 (E_RNA) where: Base-Base interactions energy: -365.700 where: short stacking energy: -147.874 Base-Backbone interact. energy: -0.011 local terms energy: -150.586882 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -508.377182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.377182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.994730 (E_RNA) where: Base-Base interactions energy: -361.725 where: short stacking energy: -149.953 Base-Backbone interact. energy: -0.280 local terms energy: -146.990292 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -46.224 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: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -506.134398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.134398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.912505 (E_RNA) where: Base-Base interactions energy: -357.155 where: short stacking energy: -142.866 Base-Backbone interact. energy: -0.075 local terms energy: -149.681869 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -482.510244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.510244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.844230 (E_RNA) where: Base-Base interactions energy: -341.716 where: short stacking energy: -129.019 Base-Backbone interact. energy: 0.676 local terms energy: -141.803965 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -40.725 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: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -494.664705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.664705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.323600 (E_RNA) where: Base-Base interactions energy: -346.910 where: short stacking energy: -135.011 Base-Backbone interact. energy: -0.002 local terms energy: -148.412078 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -44.862 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -428.651502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.651502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.977536 (E_RNA) where: Base-Base interactions energy: -315.737 where: short stacking energy: -117.355 Base-Backbone interact. energy: -1.224 local terms energy: -115.016327 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -377.429931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.429931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.501248 (E_RNA) where: Base-Base interactions energy: -273.550 where: short stacking energy: -96.623 Base-Backbone interact. energy: 0.078 local terms energy: -116.185328 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -27.127 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 9.156 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -542.206802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.206802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.456868 (E_RNA) where: Base-Base interactions energy: -376.613 where: short stacking energy: -149.087 Base-Backbone interact. energy: -0.035 local terms energy: -165.809041 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -536.067056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.067056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.483083 (E_RNA) where: Base-Base interactions energy: -375.245 where: short stacking energy: -148.889 Base-Backbone interact. energy: -0.184 local terms energy: -161.054192 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -527.818124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.818124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.384587 (E_RNA) where: Base-Base interactions energy: -376.278 where: short stacking energy: -150.639 Base-Backbone interact. energy: -0.002 local terms energy: -152.639240 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -519.891817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.891817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.237767 (E_RNA) where: Base-Base interactions energy: -364.866 where: short stacking energy: -142.945 Base-Backbone interact. energy: -0.014 local terms energy: -155.357861 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -45.908 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: 213 Temperature: 1.100000 Total energy: -503.816488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.816488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.084336 (E_RNA) where: Base-Base interactions energy: -358.621 where: short stacking energy: -136.071 Base-Backbone interact. energy: -0.017 local terms energy: -145.446624 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -44.388 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -487.624523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.624523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.362984 (E_RNA) where: Base-Base interactions energy: -347.276 where: short stacking energy: -131.825 Base-Backbone interact. energy: -0.008 local terms energy: -141.078851 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -496.077726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.077726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.593087 (E_RNA) where: Base-Base interactions energy: -359.918 where: short stacking energy: -134.119 Base-Backbone interact. energy: -0.035 local terms energy: -136.640259 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -44.718 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: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -425.893298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.893298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.415081 (E_RNA) where: Base-Base interactions energy: -303.947 where: short stacking energy: -115.017 Base-Backbone interact. energy: -0.459 local terms energy: -126.009515 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -31.605 Dist. restrs. and SS energy: 4.522 (S_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: 213 Temperature: 1.300000 Total energy: -473.846770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.846770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.336329 (E_RNA) where: Base-Base interactions energy: -330.877 where: short stacking energy: -122.134 Base-Backbone interact. energy: -0.140 local terms energy: -143.319478 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -339.803023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.803023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.654058 (E_RNA) where: Base-Base interactions energy: -249.053 where: short stacking energy: -87.300 Base-Backbone interact. energy: -0.404 local terms energy: -105.307886 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -19.443 Dist. restrs. and SS energy: 14.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -541.943860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.943860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.030714 (E_RNA) where: Base-Base interactions energy: -378.465 where: short stacking energy: -152.772 Base-Backbone interact. energy: 0.184 local terms energy: -163.749612 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -46.481 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: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -525.710377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.710377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.002188 (E_RNA) where: Base-Base interactions energy: -370.000 where: short stacking energy: -139.502 Base-Backbone interact. energy: -0.576 local terms energy: -155.426262 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -47.988 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: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -528.053888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.053888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.358020 (E_RNA) where: Base-Base interactions energy: -378.551 where: short stacking energy: -152.460 Base-Backbone interact. energy: -0.010 local terms energy: -149.797094 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -520.700601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.700601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.060589 (E_RNA) where: Base-Base interactions energy: -367.808 where: short stacking energy: -143.926 Base-Backbone interact. energy: -0.000 local terms energy: -153.885370 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -521.721864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.721864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.046163 (E_RNA) where: Base-Base interactions energy: -364.611 where: short stacking energy: -142.892 Base-Backbone interact. energy: -0.001 local terms energy: -157.433760 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -49.192 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: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -498.897105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.897105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.091038 (E_RNA) where: Base-Base interactions energy: -359.669 where: short stacking energy: -136.512 Base-Backbone interact. energy: -0.141 local terms energy: -139.280764 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -42.045 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: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -500.400040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.400040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.897268 (E_RNA) where: Base-Base interactions energy: -358.447 where: short stacking energy: -138.022 Base-Backbone interact. energy: -0.039 local terms energy: -142.410840 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -457.435655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.435655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.682231 (E_RNA) where: Base-Base interactions energy: -329.685 where: short stacking energy: -123.158 Base-Backbone interact. energy: 2.116 local terms energy: -134.113053 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -487.678418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.678418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.027334 (E_RNA) where: Base-Base interactions energy: -350.447 where: short stacking energy: -141.190 Base-Backbone interact. energy: -0.002 local terms energy: -137.578848 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -47.082 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: 214 Temperature: 1.350000 Total energy: -394.131080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.131080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.333070 (E_RNA) where: Base-Base interactions energy: -281.083 where: short stacking energy: -99.835 Base-Backbone interact. energy: 2.975 local terms energy: -119.225483 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -27.765 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -537.650146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.650146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.142477 (E_RNA) where: Base-Base interactions energy: -377.626 where: short stacking energy: -153.112 Base-Backbone interact. energy: -0.113 local terms energy: -160.403559 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -537.321549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.321549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.724641 (E_RNA) where: Base-Base interactions energy: -376.054 where: short stacking energy: -149.483 Base-Backbone interact. energy: -0.002 local terms energy: -161.668497 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -523.089205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.089205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.479243 (E_RNA) where: Base-Base interactions energy: -367.067 where: short stacking energy: -145.333 Base-Backbone interact. energy: -0.006 local terms energy: -156.574527 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -513.292815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.292815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.735288 (E_RNA) where: Base-Base interactions energy: -361.775 where: short stacking energy: -139.995 Base-Backbone interact. energy: -0.010 local terms energy: -151.950917 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -512.390875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.390875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.845918 (E_RNA) where: Base-Base interactions energy: -362.443 where: short stacking energy: -139.455 Base-Backbone interact. energy: -0.324 local terms energy: -150.662713 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -518.400829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.400829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.576581 (E_RNA) where: Base-Base interactions energy: -371.595 where: short stacking energy: -145.004 Base-Backbone interact. energy: -0.062 local terms energy: -146.919503 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -48.658 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: 215 Temperature: 1.200000 Total energy: -487.966282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.966282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.171172 (E_RNA) where: Base-Base interactions energy: -343.691 where: short stacking energy: -123.769 Base-Backbone interact. energy: -0.002 local terms energy: -147.068102 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.590 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -491.727966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.727966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.299850 (E_RNA) where: Base-Base interactions energy: -355.792 where: short stacking energy: -142.679 Base-Backbone interact. energy: -0.003 local terms energy: -136.504523 where: bonds (distance) C4'-P energy: -10.293 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -48.669 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: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -437.021985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.021985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.032001 (E_RNA) where: Base-Base interactions energy: -315.245 where: short stacking energy: -115.933 Base-Backbone interact. energy: 0.036 local terms energy: -124.822855 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -396.759270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.759270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.396203 (E_RNA) where: Base-Base interactions energy: -294.061 where: short stacking energy: -100.686 Base-Backbone interact. energy: 0.377 local terms energy: -115.100006 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 7.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.388 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -536.175894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.175894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.431929 (E_RNA) where: Base-Base interactions energy: -374.095 where: short stacking energy: -150.042 Base-Backbone interact. energy: -0.003 local terms energy: -162.684909 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -536.778237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.778237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.947883 (E_RNA) where: Base-Base interactions energy: -371.690 where: short stacking energy: -144.393 Base-Backbone interact. energy: -0.001 local terms energy: -165.256156 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -47.583 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: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -522.790845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.790845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.996573 (E_RNA) where: Base-Base interactions energy: -365.726 where: short stacking energy: -144.846 Base-Backbone interact. energy: -0.005 local terms energy: -157.265610 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -45.443 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -517.930508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.930508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.238343 (E_RNA) where: Base-Base interactions energy: -377.034 where: short stacking energy: -147.608 Base-Backbone interact. energy: -0.001 local terms energy: -141.203255 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -49.439 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: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -518.085054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.085054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.370292 (E_RNA) where: Base-Base interactions energy: -364.429 where: short stacking energy: -141.359 Base-Backbone interact. energy: -0.005 local terms energy: -153.936250 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -46.836 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: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -502.930724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.930724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.398592 (E_RNA) where: Base-Base interactions energy: -363.074 where: short stacking energy: -143.299 Base-Backbone interact. energy: -0.004 local terms energy: -140.320330 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -50.189 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: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -486.992414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.992414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.451636 (E_RNA) where: Base-Base interactions energy: -339.956 where: short stacking energy: -126.393 Base-Backbone interact. energy: -0.102 local terms energy: -147.393308 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -484.134529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.134529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.279058 (E_RNA) where: Base-Base interactions energy: -353.095 where: short stacking energy: -136.654 Base-Backbone interact. energy: -0.471 local terms energy: -132.161325 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -410.485768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.485768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.904499 (E_RNA) where: Base-Base interactions energy: -302.461 where: short stacking energy: -103.438 Base-Backbone interact. energy: -0.032 local terms energy: -110.410804 where: bonds (distance) C4'-P energy: -11.375 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -379.406927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.406927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.464855 (E_RNA) where: Base-Base interactions energy: -266.796 where: short stacking energy: -95.950 Base-Backbone interact. energy: -0.095 local terms energy: -117.573534 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -28.986 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -545.811375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.811375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.148315 (E_RNA) where: Base-Base interactions energy: -379.088 where: short stacking energy: -147.575 Base-Backbone interact. energy: -0.001 local terms energy: -167.059465 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -528.786746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.786746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.145848 (E_RNA) where: Base-Base interactions energy: -376.999 where: short stacking energy: -155.329 Base-Backbone interact. energy: -0.016 local terms energy: -152.130838 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -49.849 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: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -528.267582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.267582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.303075 (E_RNA) where: Base-Base interactions energy: -373.091 where: short stacking energy: -142.148 Base-Backbone interact. energy: -0.003 local terms energy: -155.209171 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -48.153 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: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -506.771089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.771089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.890409 (E_RNA) where: Base-Base interactions energy: -366.427 where: short stacking energy: -142.446 Base-Backbone interact. energy: 0.280 local terms energy: -140.743834 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -47.446 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: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -511.015074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.015074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.066049 (E_RNA) where: Base-Base interactions energy: -360.450 where: short stacking energy: -136.451 Base-Backbone interact. energy: -0.294 local terms energy: -150.321974 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -47.472 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: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -495.547506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.547506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.514949 (E_RNA) where: Base-Base interactions energy: -359.154 where: short stacking energy: -142.701 Base-Backbone interact. energy: -0.188 local terms energy: -138.186247 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -490.659996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.659996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.017751 (E_RNA) where: Base-Base interactions energy: -353.038 where: short stacking energy: -135.511 Base-Backbone interact. energy: -0.289 local terms energy: -137.690078 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -44.287 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -485.461797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.461797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.917567 (E_RNA) where: Base-Base interactions energy: -354.459 where: short stacking energy: -138.155 Base-Backbone interact. energy: -0.015 local terms energy: -131.443933 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -390.108317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.108317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.532344 (E_RNA) where: Base-Base interactions energy: -302.615 where: short stacking energy: -107.005 Base-Backbone interact. energy: 0.095 local terms energy: -94.013030 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -3.113 tors. eta vs tors. theta energy: -29.088 Dist. restrs. and SS energy: 6.424 (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: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -413.403887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.403887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.025440 (E_RNA) where: Base-Base interactions energy: -300.121 where: short stacking energy: -102.785 Base-Backbone interact. energy: 1.198 local terms energy: -118.102804 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -30.231 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -534.962564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.962564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.093873 (E_RNA) where: Base-Base interactions energy: -379.743 where: short stacking energy: -147.608 Base-Backbone interact. energy: -0.001 local terms energy: -155.349465 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -538.384573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.384573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.880537 (E_RNA) where: Base-Base interactions energy: -371.996 where: short stacking energy: -150.639 Base-Backbone interact. energy: -0.037 local terms energy: -166.846943 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -49.799 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: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -534.041128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.041128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.260392 (E_RNA) where: Base-Base interactions energy: -375.370 where: short stacking energy: -150.181 Base-Backbone interact. energy: -0.107 local terms energy: -158.782945 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -514.351568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.351568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.624117 (E_RNA) where: Base-Base interactions energy: -361.781 where: short stacking energy: -136.086 Base-Backbone interact. energy: -0.017 local terms energy: -152.826656 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -510.342275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.342275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.519445 (E_RNA) where: Base-Base interactions energy: -359.653 where: short stacking energy: -138.910 Base-Backbone interact. energy: -0.015 local terms energy: -150.851439 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -47.922 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: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -505.114851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.114851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.467041 (E_RNA) where: Base-Base interactions energy: -357.270 where: short stacking energy: -140.193 Base-Backbone interact. energy: -0.002 local terms energy: -148.195490 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -44.158 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: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -492.873616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.873616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.836617 (E_RNA) where: Base-Base interactions energy: -352.521 where: short stacking energy: -135.063 Base-Backbone interact. energy: -0.082 local terms energy: -141.234047 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -42.743 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -486.064495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.064495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.500043 (E_RNA) where: Base-Base interactions energy: -348.007 where: short stacking energy: -135.227 Base-Backbone interact. energy: -0.108 local terms energy: -138.384940 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -442.893538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.893538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.369943 (E_RNA) where: Base-Base interactions energy: -311.253 where: short stacking energy: -116.892 Base-Backbone interact. energy: -0.089 local terms energy: -133.028045 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -366.840561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.840561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.760825 (E_RNA) where: Base-Base interactions energy: -275.676 where: short stacking energy: -97.997 Base-Backbone interact. energy: 1.844 local terms energy: -99.929246 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -24.913 Dist. restrs. and SS energy: 6.920 (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: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -543.489852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.489852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.661603 (E_RNA) where: Base-Base interactions energy: -387.082 where: short stacking energy: -154.403 Base-Backbone interact. energy: -0.002 local terms energy: -156.577589 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -46.856 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: 219 Temperature: 0.950000 Total energy: -541.894885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.894885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.053630 (E_RNA) where: Base-Base interactions energy: -380.630 where: short stacking energy: -157.442 Base-Backbone interact. energy: -0.000 local terms energy: -161.423197 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -48.885 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: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -523.010937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.010937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.159714 (E_RNA) where: Base-Base interactions energy: -362.923 where: short stacking energy: -138.689 Base-Backbone interact. energy: -0.002 local terms energy: -160.234892 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -47.038 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: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -514.133450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.133450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.322053 (E_RNA) where: Base-Base interactions energy: -361.495 where: short stacking energy: -138.265 Base-Backbone interact. energy: -0.592 local terms energy: -152.397415 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -512.177700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.177700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.335803 (E_RNA) where: Base-Base interactions energy: -370.042 where: short stacking energy: -142.068 Base-Backbone interact. energy: -0.002 local terms energy: -142.292602 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -47.742 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: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -504.678784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.678784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.843183 (E_RNA) where: Base-Base interactions energy: -364.293 where: short stacking energy: -144.556 Base-Backbone interact. energy: -0.020 local terms energy: -140.529489 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -44.856 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -494.605833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.605833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.818268 (E_RNA) where: Base-Base interactions energy: -356.519 where: short stacking energy: -132.494 Base-Backbone interact. energy: -0.005 local terms energy: -138.294154 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -482.537580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.537580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.859693 (E_RNA) where: Base-Base interactions energy: -349.804 where: short stacking energy: -140.739 Base-Backbone interact. energy: -0.075 local terms energy: -132.980032 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -46.007 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: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -435.992628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.992628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.756107 (E_RNA) where: Base-Base interactions energy: -311.427 where: short stacking energy: -120.330 Base-Backbone interact. energy: 0.170 local terms energy: -127.498337 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -378.087656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.087656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.347472 (E_RNA) where: Base-Base interactions energy: -275.814 where: short stacking energy: -94.441 Base-Backbone interact. energy: -1.172 local terms energy: -109.361680 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -30.014 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: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -538.100801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.100801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.221011 (E_RNA) where: Base-Base interactions energy: -375.420 where: short stacking energy: -147.269 Base-Backbone interact. energy: -0.006 local terms energy: -162.795319 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -46.400 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: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -541.406669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.406669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.930589 (E_RNA) where: Base-Base interactions energy: -380.721 where: short stacking energy: -152.297 Base-Backbone interact. energy: -0.017 local terms energy: -161.192695 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -519.350446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.350446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.569407 (E_RNA) where: Base-Base interactions energy: -375.262 where: short stacking energy: -148.658 Base-Backbone interact. energy: -0.037 local terms energy: -144.355987 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -525.323281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.323281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.866673 (E_RNA) where: Base-Base interactions energy: -368.932 where: short stacking energy: -145.431 Base-Backbone interact. energy: -0.004 local terms energy: -156.930391 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -508.658453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.658453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.758057 (E_RNA) where: Base-Base interactions energy: -361.555 where: short stacking energy: -140.347 Base-Backbone interact. energy: -0.007 local terms energy: -147.195965 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -44.449 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: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -489.241214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.241214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.977796 (E_RNA) where: Base-Base interactions energy: -343.067 where: short stacking energy: -134.992 Base-Backbone interact. energy: -0.112 local terms energy: -146.798220 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -486.153893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.153893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.821019 (E_RNA) where: Base-Base interactions energy: -349.850 where: short stacking energy: -138.482 Base-Backbone interact. energy: -0.008 local terms energy: -136.962586 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -46.026 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: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -493.257434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.257434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.427022 (E_RNA) where: Base-Base interactions energy: -349.191 where: short stacking energy: -136.769 Base-Backbone interact. energy: -0.114 local terms energy: -144.474772 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -434.717128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.717128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.786858 (E_RNA) where: Base-Base interactions energy: -314.181 where: short stacking energy: -119.780 Base-Backbone interact. energy: 0.492 local terms energy: -130.165319 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.067 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -386.821147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.821147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.988875 (E_RNA) where: Base-Base interactions energy: -291.401 where: short stacking energy: -96.210 Base-Backbone interact. energy: -0.239 local terms energy: -97.349283 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -5.809 tors. eta vs tors. theta energy: -25.194 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: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -545.911304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.911304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.011111 (E_RNA) where: Base-Base interactions energy: -385.187 where: short stacking energy: -149.380 Base-Backbone interact. energy: -0.001 local terms energy: -160.823094 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -539.696833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.696833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.813621 (E_RNA) where: Base-Base interactions energy: -382.447 where: short stacking energy: -145.642 Base-Backbone interact. energy: -0.003 local terms energy: -157.364280 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -45.615 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: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -524.038149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.038149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.336484 (E_RNA) where: Base-Base interactions energy: -377.579 where: short stacking energy: -148.856 Base-Backbone interact. energy: -0.075 local terms energy: -146.682731 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -515.231804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.231804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.515001 (E_RNA) where: Base-Base interactions energy: -364.595 where: short stacking energy: -142.744 Base-Backbone interact. energy: -0.013 local terms energy: -150.906645 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -499.865682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.865682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.700314 (E_RNA) where: Base-Base interactions energy: -346.807 where: short stacking energy: -133.159 Base-Backbone interact. energy: -0.010 local terms energy: -153.883172 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -44.223 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -507.027208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.027208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.165778 (E_RNA) where: Base-Base interactions energy: -361.460 where: short stacking energy: -146.440 Base-Backbone interact. energy: -0.059 local terms energy: -145.646925 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -490.341931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.341931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.987657 (E_RNA) where: Base-Base interactions energy: -345.334 where: short stacking energy: -138.467 Base-Backbone interact. energy: -0.022 local terms energy: -145.631945 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -40.576 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: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -487.575058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.575058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.879061 (E_RNA) where: Base-Base interactions energy: -350.150 where: short stacking energy: -136.311 Base-Backbone interact. energy: -0.033 local terms energy: -137.696470 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -44.993 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: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -422.185216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.185216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.950987 (E_RNA) where: Base-Base interactions energy: -313.893 where: short stacking energy: -109.044 Base-Backbone interact. energy: 4.532 local terms energy: -113.589769 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -31.454 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: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -369.542532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.542532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.150811 (E_RNA) where: Base-Base interactions energy: -273.948 where: short stacking energy: -93.576 Base-Backbone interact. energy: -0.637 local terms energy: -107.565965 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -29.093 Dist. restrs. and SS energy: 12.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -538.004369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.004369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.525466 (E_RNA) where: Base-Base interactions energy: -369.040 where: short stacking energy: -147.804 Base-Backbone interact. energy: -0.002 local terms energy: -169.483182 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -538.435150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.435150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.724940 (E_RNA) where: Base-Base interactions energy: -376.357 where: short stacking energy: -148.671 Base-Backbone interact. energy: -0.291 local terms energy: -162.076894 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -47.811 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: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -534.334113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.334113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.507248 (E_RNA) where: Base-Base interactions energy: -378.130 where: short stacking energy: -151.530 Base-Backbone interact. energy: -0.012 local terms energy: -156.365184 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -509.829459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.829459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.285033 (E_RNA) where: Base-Base interactions energy: -357.657 where: short stacking energy: -134.002 Base-Backbone interact. energy: -0.002 local terms energy: -153.006568 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -43.631 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -514.850504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.850504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.174980 (E_RNA) where: Base-Base interactions energy: -356.874 where: short stacking energy: -142.337 Base-Backbone interact. energy: -0.047 local terms energy: -158.254800 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -46.288 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: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -501.047938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.047938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.796485 (E_RNA) where: Base-Base interactions energy: -363.828 where: short stacking energy: -138.318 Base-Backbone interact. energy: -0.006 local terms energy: -137.962097 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -41.608 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -478.641975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.641975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.598188 (E_RNA) where: Base-Base interactions energy: -345.318 where: short stacking energy: -127.809 Base-Backbone interact. energy: 0.489 local terms energy: -134.769401 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -482.003233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.003233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.149477 (E_RNA) where: Base-Base interactions energy: -353.019 where: short stacking energy: -130.209 Base-Backbone interact. energy: -0.045 local terms energy: -129.086212 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -39.300 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: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -421.498921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.498921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.168646 (E_RNA) where: Base-Base interactions energy: -301.159 where: short stacking energy: -105.253 Base-Backbone interact. energy: 1.040 local terms energy: -127.007146 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -32.652 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.957 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -402.240584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.240584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.671216 (E_RNA) where: Base-Base interactions energy: -289.736 where: short stacking energy: -105.847 Base-Backbone interact. energy: 0.740 local terms energy: -120.674809 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -30.050 Dist. restrs. and SS energy: 7.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -551.121528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.121528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.271032 (E_RNA) where: Base-Base interactions energy: -386.242 where: short stacking energy: -149.693 Base-Backbone interact. energy: -0.001 local terms energy: -166.054913 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -539.120074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.120074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.372318 (E_RNA) where: Base-Base interactions energy: -382.800 where: short stacking energy: -153.138 Base-Backbone interact. energy: -0.001 local terms energy: -156.571764 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -48.802 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: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -529.445622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.445622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.654702 (E_RNA) where: Base-Base interactions energy: -376.253 where: short stacking energy: -147.114 Base-Backbone interact. energy: -0.010 local terms energy: -153.391615 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -47.792 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: 223 Temperature: 1.050000 Total energy: -523.317895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.317895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.960099 (E_RNA) where: Base-Base interactions energy: -371.124 where: short stacking energy: -152.263 Base-Backbone interact. energy: -0.009 local terms energy: -153.300266 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -507.431092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.431092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.811736 (E_RNA) where: Base-Base interactions energy: -360.750 where: short stacking energy: -140.028 Base-Backbone interact. energy: -0.048 local terms energy: -147.013444 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -501.973469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.973469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.144183 (E_RNA) where: Base-Base interactions energy: -359.299 where: short stacking energy: -142.520 Base-Backbone interact. energy: -0.015 local terms energy: -142.830368 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -43.568 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: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -482.923216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.923216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.722180 (E_RNA) where: Base-Base interactions energy: -347.541 where: short stacking energy: -132.328 Base-Backbone interact. energy: -0.184 local terms energy: -135.996805 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -40.198 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: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -487.114744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.114744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.828229 (E_RNA) where: Base-Base interactions energy: -346.576 where: short stacking energy: -128.749 Base-Backbone interact. energy: 0.610 local terms energy: -141.862043 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -48.853 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: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -409.071610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.071610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.238715 (E_RNA) where: Base-Base interactions energy: -292.937 where: short stacking energy: -110.418 Base-Backbone interact. energy: 0.247 local terms energy: -124.473953 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 7.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -368.732675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.732675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.604257 (E_RNA) where: Base-Base interactions energy: -249.184 where: short stacking energy: -85.785 Base-Backbone interact. energy: 1.346 local terms energy: -124.767075 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -539.736919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.736919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.857896 (E_RNA) where: Base-Base interactions energy: -378.450 where: short stacking energy: -148.943 Base-Backbone interact. energy: -0.011 local terms energy: -161.396023 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -553.302692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.302692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.576736 (E_RNA) where: Base-Base interactions energy: -384.883 where: short stacking energy: -155.526 Base-Backbone interact. energy: -0.379 local terms energy: -168.314205 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -530.640905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.640905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.696031 (E_RNA) where: Base-Base interactions energy: -381.637 where: short stacking energy: -152.205 Base-Backbone interact. energy: -0.038 local terms energy: -149.021148 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -514.850865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.850865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.150647 (E_RNA) where: Base-Base interactions energy: -360.181 where: short stacking energy: -139.690 Base-Backbone interact. energy: -0.212 local terms energy: -154.756873 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -46.925 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: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -506.855503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.855503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.920485 (E_RNA) where: Base-Base interactions energy: -364.373 where: short stacking energy: -140.798 Base-Backbone interact. energy: -0.023 local terms energy: -142.525261 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -43.801 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: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -507.409567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.409567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.063346 (E_RNA) where: Base-Base interactions energy: -357.127 where: short stacking energy: -135.182 Base-Backbone interact. energy: -0.003 local terms energy: -150.933131 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -44.734 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: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -486.509586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.509586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.816175 (E_RNA) where: Base-Base interactions energy: -348.993 where: short stacking energy: -130.272 Base-Backbone interact. energy: -0.047 local terms energy: -137.776836 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -40.810 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: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -488.606711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.606711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.125941 (E_RNA) where: Base-Base interactions energy: -341.430 where: short stacking energy: -126.665 Base-Backbone interact. energy: -0.469 local terms energy: -147.226928 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -44.285 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: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -407.961085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.961085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.682234 (E_RNA) where: Base-Base interactions energy: -293.024 where: short stacking energy: -110.239 Base-Backbone interact. energy: -0.985 local terms energy: -115.969675 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -383.787295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.787295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.271074 (E_RNA) where: Base-Base interactions energy: -268.914 where: short stacking energy: -105.826 Base-Backbone interact. energy: -1.692 local terms energy: -124.665551 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 11.484 (S_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: 225 Temperature: 0.900000 Total energy: -544.601821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.601821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.830013 (E_RNA) where: Base-Base interactions energy: -377.603 where: short stacking energy: -152.522 Base-Backbone interact. energy: -0.007 local terms energy: -167.220170 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -540.460543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.460543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.832271 (E_RNA) where: Base-Base interactions energy: -384.304 where: short stacking energy: -153.176 Base-Backbone interact. energy: -0.005 local terms energy: -156.523276 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -520.890203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.890203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.328247 (E_RNA) where: Base-Base interactions energy: -371.893 where: short stacking energy: -145.261 Base-Backbone interact. energy: 0.016 local terms energy: -150.450978 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -534.518696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.518696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.645103 (E_RNA) where: Base-Base interactions energy: -379.171 where: short stacking energy: -149.771 Base-Backbone interact. energy: -0.042 local terms energy: -155.431964 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -517.937852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.937852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.425489 (E_RNA) where: Base-Base interactions energy: -370.887 where: short stacking energy: -149.429 Base-Backbone interact. energy: -0.002 local terms energy: -147.536690 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -45.926 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: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -507.864827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.864827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.255002 (E_RNA) where: Base-Base interactions energy: -358.568 where: short stacking energy: -138.849 Base-Backbone interact. energy: -0.003 local terms energy: -149.738394 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -493.553912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.553912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.105625 (E_RNA) where: Base-Base interactions energy: -356.581 where: short stacking energy: -132.264 Base-Backbone interact. energy: -0.010 local terms energy: -137.514728 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -422.567579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.567579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.199533 (E_RNA) where: Base-Base interactions energy: -307.292 where: short stacking energy: -113.876 Base-Backbone interact. energy: -0.094 local terms energy: -119.922702 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -466.116904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.116904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.830571 (E_RNA) where: Base-Base interactions energy: -329.699 where: short stacking energy: -123.185 Base-Backbone interact. energy: -0.001 local terms energy: -137.130236 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -42.906 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: 225 Temperature: 1.350000 Total energy: -391.237001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.237001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.223710 (E_RNA) where: Base-Base interactions energy: -269.505 where: short stacking energy: -107.499 Base-Backbone interact. energy: 0.037 local terms energy: -127.755279 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 5.987 (S_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: 226 Temperature: 0.900000 Total energy: -548.968212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.968212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.117453 (E_RNA) where: Base-Base interactions energy: -380.578 where: short stacking energy: -151.472 Base-Backbone interact. energy: -0.015 local terms energy: -168.524825 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -48.728 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: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -537.619294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.619294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.782580 (E_RNA) where: Base-Base interactions energy: -375.263 where: short stacking energy: -145.915 Base-Backbone interact. energy: -0.001 local terms energy: -162.518381 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -43.838 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: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -531.927698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.927698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.048897 (E_RNA) where: Base-Base interactions energy: -368.941 where: short stacking energy: -146.343 Base-Backbone interact. energy: -0.164 local terms energy: -162.944161 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -504.877147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.877147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.175160 (E_RNA) where: Base-Base interactions energy: -363.159 where: short stacking energy: -143.235 Base-Backbone interact. energy: -0.009 local terms energy: -142.007199 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -505.525041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.525041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.968493 (E_RNA) where: Base-Base interactions energy: -365.937 where: short stacking energy: -140.815 Base-Backbone interact. energy: -0.414 local terms energy: -139.617292 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -43.652 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: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -503.115493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.115493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.360863 (E_RNA) where: Base-Base interactions energy: -358.861 where: short stacking energy: -144.669 Base-Backbone interact. energy: -0.001 local terms energy: -144.645982 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -483.640026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.640026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.185117 (E_RNA) where: Base-Base interactions energy: -347.773 where: short stacking energy: -127.834 Base-Backbone interact. energy: -0.001 local terms energy: -136.410877 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -41.245 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: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -434.717439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.717439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.554553 (E_RNA) where: Base-Base interactions energy: -311.017 where: short stacking energy: -118.639 Base-Backbone interact. energy: -0.814 local terms energy: -126.722698 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -35.889 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: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -483.435808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.435808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.830474 (E_RNA) where: Base-Base interactions energy: -341.423 where: short stacking energy: -127.241 Base-Backbone interact. energy: -0.007 local terms energy: -142.400811 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -46.652 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: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -381.041632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.041632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.807725 (E_RNA) where: Base-Base interactions energy: -267.613 where: short stacking energy: -106.562 Base-Backbone interact. energy: -0.536 local terms energy: -120.658495 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 7.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -549.337218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.337218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.650309 (E_RNA) where: Base-Base interactions energy: -386.760 where: short stacking energy: -154.659 Base-Backbone interact. energy: -0.003 local terms energy: -162.887802 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -534.817355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.817355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.899937 (E_RNA) where: Base-Base interactions energy: -381.502 where: short stacking energy: -149.645 Base-Backbone interact. energy: -0.004 local terms energy: -153.394071 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -47.512 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: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -529.869970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.869970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.201086 (E_RNA) where: Base-Base interactions energy: -372.581 where: short stacking energy: -145.816 Base-Backbone interact. energy: -0.003 local terms energy: -157.617546 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -47.813 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: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -514.654534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.654534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.943814 (E_RNA) where: Base-Base interactions energy: -364.434 where: short stacking energy: -138.841 Base-Backbone interact. energy: -0.002 local terms energy: -150.508009 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -495.117208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.117208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.292671 (E_RNA) where: Base-Base interactions energy: -338.232 where: short stacking energy: -127.814 Base-Backbone interact. energy: -0.055 local terms energy: -157.005861 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -43.871 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -505.797072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.797072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.538881 (E_RNA) where: Base-Base interactions energy: -365.157 where: short stacking energy: -137.342 Base-Backbone interact. energy: -0.009 local terms energy: -142.470660 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -485.791275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.791275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.333820 (E_RNA) where: Base-Base interactions energy: -343.617 where: short stacking energy: -131.501 Base-Backbone interact. energy: -0.287 local terms energy: -142.654117 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -479.151903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.151903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.671045 (E_RNA) where: Base-Base interactions energy: -342.233 where: short stacking energy: -122.124 Base-Backbone interact. energy: -0.205 local terms energy: -137.341043 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -425.882525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.882525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.488421 (E_RNA) where: Base-Base interactions energy: -296.527 where: short stacking energy: -115.132 Base-Backbone interact. energy: -1.839 local terms energy: -129.121878 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -32.456 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -388.477854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.477854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.906189 (E_RNA) where: Base-Base interactions energy: -284.688 where: short stacking energy: -104.702 Base-Backbone interact. energy: -0.720 local terms energy: -107.650711 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -6.232 tors. eta vs tors. theta energy: -31.792 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -540.696911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.696911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.862935 (E_RNA) where: Base-Base interactions energy: -373.076 where: short stacking energy: -151.432 Base-Backbone interact. energy: -0.025 local terms energy: -167.761402 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -50.353 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: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -546.299806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.299806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.468306 (E_RNA) where: Base-Base interactions energy: -387.092 where: short stacking energy: -153.148 Base-Backbone interact. energy: -0.004 local terms energy: -159.373100 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -51.845 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: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -529.216873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.216873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.974138 (E_RNA) where: Base-Base interactions energy: -373.970 where: short stacking energy: -153.242 Base-Backbone interact. energy: -0.003 local terms energy: -156.000563 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -523.476087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.476087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.829795 (E_RNA) where: Base-Base interactions energy: -368.137 where: short stacking energy: -149.216 Base-Backbone interact. energy: -0.088 local terms energy: -155.604221 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -508.336765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.336765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.772875 (E_RNA) where: Base-Base interactions energy: -360.844 where: short stacking energy: -146.634 Base-Backbone interact. energy: 1.377 local terms energy: -150.037970 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -511.387028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.387028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.940725 (E_RNA) where: Base-Base interactions energy: -360.330 where: short stacking energy: -141.845 Base-Backbone interact. energy: -0.001 local terms energy: -151.609349 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -495.439009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.439009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.937152 (E_RNA) where: Base-Base interactions energy: -348.380 where: short stacking energy: -138.312 Base-Backbone interact. energy: -0.003 local terms energy: -147.554290 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -474.617020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.617020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.180315 (E_RNA) where: Base-Base interactions energy: -335.708 where: short stacking energy: -128.081 Base-Backbone interact. energy: -0.026 local terms energy: -139.536757 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -408.294320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.294320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.981943 (E_RNA) where: Base-Base interactions energy: -295.952 where: short stacking energy: -99.068 Base-Backbone interact. energy: -0.414 local terms energy: -114.615303 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -29.589 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -403.025626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.025626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.180932 (E_RNA) where: Base-Base interactions energy: -290.065 where: short stacking energy: -106.642 Base-Backbone interact. energy: -0.303 local terms energy: -117.813285 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -29.901 Dist. restrs. and SS energy: 5.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -541.951894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.951894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.146894 (E_RNA) where: Base-Base interactions energy: -382.337 where: short stacking energy: -150.450 Base-Backbone interact. energy: -0.001 local terms energy: -159.809013 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -532.188208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.188208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.343239 (E_RNA) where: Base-Base interactions energy: -377.709 where: short stacking energy: -146.009 Base-Backbone interact. energy: -0.008 local terms energy: -154.626776 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -524.481628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.481628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.758013 (E_RNA) where: Base-Base interactions energy: -371.699 where: short stacking energy: -146.909 Base-Backbone interact. energy: -0.941 local terms energy: -152.117970 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -519.511221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.511221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.748024 (E_RNA) where: Base-Base interactions energy: -371.280 where: short stacking energy: -148.184 Base-Backbone interact. energy: -0.007 local terms energy: -148.461058 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -511.354266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.354266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.389443 (E_RNA) where: Base-Base interactions energy: -353.152 where: short stacking energy: -136.468 Base-Backbone interact. energy: -0.006 local terms energy: -159.232198 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -502.345934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.345934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.662727 (E_RNA) where: Base-Base interactions energy: -357.885 where: short stacking energy: -136.692 Base-Backbone interact. energy: -0.001 local terms energy: -144.776645 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -45.375 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -492.828957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.828957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.531838 (E_RNA) where: Base-Base interactions energy: -343.216 where: short stacking energy: -137.432 Base-Backbone interact. energy: -0.005 local terms energy: -150.310097 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -481.685207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.685207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.818842 (E_RNA) where: Base-Base interactions energy: -345.731 where: short stacking energy: -124.767 Base-Backbone interact. energy: -0.009 local terms energy: -139.541828 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.464 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -380.146452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.146452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.489996 (E_RNA) where: Base-Base interactions energy: -271.390 where: short stacking energy: -108.577 Base-Backbone interact. energy: -1.964 local terms energy: -116.796136 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -27.222 Dist. restrs. and SS energy: 9.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -434.596382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.596382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.506312 (E_RNA) where: Base-Base interactions energy: -311.207 where: short stacking energy: -117.452 Base-Backbone interact. energy: -0.054 local terms energy: -125.245260 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -546.002891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.002891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.253802 (E_RNA) where: Base-Base interactions energy: -387.077 where: short stacking energy: -154.586 Base-Backbone interact. energy: -0.008 local terms energy: -159.168058 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -531.506070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.506070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.843423 (E_RNA) where: Base-Base interactions energy: -372.777 where: short stacking energy: -146.721 Base-Backbone interact. energy: -0.132 local terms energy: -158.934031 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -47.283 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: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -531.099742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.099742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.463058 (E_RNA) where: Base-Base interactions energy: -374.132 where: short stacking energy: -146.091 Base-Backbone interact. energy: 0.807 local terms energy: -158.138703 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -517.050059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.050059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.193333 (E_RNA) where: Base-Base interactions energy: -361.728 where: short stacking energy: -145.594 Base-Backbone interact. energy: 1.199 local terms energy: -156.663639 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -44.230 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: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -510.222619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.222619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.871439 (E_RNA) where: Base-Base interactions energy: -367.072 where: short stacking energy: -150.356 Base-Backbone interact. energy: -0.006 local terms energy: -143.792982 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -508.379386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.379386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.284579 (E_RNA) where: Base-Base interactions energy: -355.957 where: short stacking energy: -142.760 Base-Backbone interact. energy: -0.002 local terms energy: -153.325767 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -481.710543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.710543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.846341 (E_RNA) where: Base-Base interactions energy: -346.720 where: short stacking energy: -129.217 Base-Backbone interact. energy: -0.075 local terms energy: -136.051255 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -483.977686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.977686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.629365 (E_RNA) where: Base-Base interactions energy: -338.666 where: short stacking energy: -134.735 Base-Backbone interact. energy: -0.001 local terms energy: -145.962561 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -477.347340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.347340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.903039 (E_RNA) where: Base-Base interactions energy: -340.786 where: short stacking energy: -138.220 Base-Backbone interact. energy: -0.024 local terms energy: -137.092968 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -41.207 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: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -403.084049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.084049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.329146 (E_RNA) where: Base-Base interactions energy: -284.992 where: short stacking energy: -104.052 Base-Backbone interact. energy: 0.580 local terms energy: -122.593187 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -550.942557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.942557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.044098 (E_RNA) where: Base-Base interactions energy: -389.860 where: short stacking energy: -151.997 Base-Backbone interact. energy: -0.041 local terms energy: -161.142947 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -540.250469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.250469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.445837 (E_RNA) where: Base-Base interactions energy: -374.414 where: short stacking energy: -149.087 Base-Backbone interact. energy: -0.002 local terms energy: -166.029285 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -48.651 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: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -517.837583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.837583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.211119 (E_RNA) where: Base-Base interactions energy: -366.521 where: short stacking energy: -139.564 Base-Backbone interact. energy: -0.052 local terms energy: -151.637878 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -43.709 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: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -520.537525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.537525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.829666 (E_RNA) where: Base-Base interactions energy: -364.336 where: short stacking energy: -134.985 Base-Backbone interact. energy: -0.277 local terms energy: -157.409420 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -515.809995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.809995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.533594 (E_RNA) where: Base-Base interactions energy: -359.427 where: short stacking energy: -147.999 Base-Backbone interact. energy: -0.054 local terms energy: -157.051955 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -48.938 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: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -507.985143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.985143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.776950 (E_RNA) where: Base-Base interactions energy: -359.254 where: short stacking energy: -140.792 Base-Backbone interact. energy: -0.003 local terms energy: -149.520054 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -48.125 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: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -487.552880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.552880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.992826 (E_RNA) where: Base-Base interactions energy: -350.070 where: short stacking energy: -133.875 Base-Backbone interact. energy: -0.166 local terms energy: -139.569835 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -484.291578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.291578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.213549 (E_RNA) where: Base-Base interactions energy: -346.653 where: short stacking energy: -140.562 Base-Backbone interact. energy: -0.008 local terms energy: -138.551777 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -478.510268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.510268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.981234 (E_RNA) where: Base-Base interactions energy: -347.820 where: short stacking energy: -133.820 Base-Backbone interact. energy: 0.724 local terms energy: -131.885908 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -43.575 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: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -365.117888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.117888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.986179 (E_RNA) where: Base-Base interactions energy: -276.949 where: short stacking energy: -93.070 Base-Backbone interact. energy: -0.168 local terms energy: -95.868778 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -21.942 Dist. restrs. and SS energy: 7.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -553.366247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.366247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.598827 (E_RNA) where: Base-Base interactions energy: -390.636 where: short stacking energy: -150.671 Base-Backbone interact. energy: -0.010 local terms energy: -162.953355 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -47.889 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: 232 Temperature: 0.950000 Total energy: -545.828598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.828598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.720393 (E_RNA) where: Base-Base interactions energy: -386.011 where: short stacking energy: -156.930 Base-Backbone interact. energy: -0.014 local terms energy: -160.695967 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -535.444997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.444997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.910873 (E_RNA) where: Base-Base interactions energy: -372.498 where: short stacking energy: -144.321 Base-Backbone interact. energy: -0.000 local terms energy: -163.412708 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -47.021 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: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -521.772642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.772642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.179488 (E_RNA) where: Base-Base interactions energy: -376.289 where: short stacking energy: -148.088 Base-Backbone interact. energy: -0.008 local terms energy: -145.882386 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -511.389165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.389165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.651814 (E_RNA) where: Base-Base interactions energy: -365.189 where: short stacking energy: -142.921 Base-Backbone interact. energy: -0.002 local terms energy: -146.460551 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -519.104977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.104977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.520199 (E_RNA) where: Base-Base interactions energy: -362.498 where: short stacking energy: -142.894 Base-Backbone interact. energy: -0.175 local terms energy: -156.846753 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -46.828 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: 232 Temperature: 1.200000 Total energy: -478.866158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.866158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.255012 (E_RNA) where: Base-Base interactions energy: -336.321 where: short stacking energy: -129.722 Base-Backbone interact. energy: -0.012 local terms energy: -142.921886 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -486.532803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.532803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.937010 (E_RNA) where: Base-Base interactions energy: -338.223 where: short stacking energy: -132.831 Base-Backbone interact. energy: -0.001 local terms energy: -149.061954 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -44.291 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -496.238548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.238548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.515782 (E_RNA) where: Base-Base interactions energy: -355.666 where: short stacking energy: -138.901 Base-Backbone interact. energy: -0.008 local terms energy: -140.841267 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -374.736966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.736966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.774391 (E_RNA) where: Base-Base interactions energy: -257.810 where: short stacking energy: -93.041 Base-Backbone interact. energy: -0.051 local terms energy: -121.913103 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -33.015 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -544.610131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.610131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.830107 (E_RNA) where: Base-Base interactions energy: -382.468 where: short stacking energy: -156.104 Base-Backbone interact. energy: -0.018 local terms energy: -162.393183 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -532.452232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.452232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.564470 (E_RNA) where: Base-Base interactions energy: -373.785 where: short stacking energy: -146.429 Base-Backbone interact. energy: -0.045 local terms energy: -158.733917 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -45.828 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: 233 Temperature: 1.000000 Total energy: -529.067566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.067566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.359165 (E_RNA) where: Base-Base interactions energy: -374.250 where: short stacking energy: -151.966 Base-Backbone interact. energy: -0.009 local terms energy: -155.383718 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -505.662102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.662102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.758427 (E_RNA) where: Base-Base interactions energy: -360.145 where: short stacking energy: -136.027 Base-Backbone interact. energy: -0.023 local terms energy: -145.589866 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -46.163 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: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -509.474496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.474496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.756483 (E_RNA) where: Base-Base interactions energy: -366.051 where: short stacking energy: -136.130 Base-Backbone interact. energy: -0.008 local terms energy: -143.795828 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -512.646001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.646001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.703435 (E_RNA) where: Base-Base interactions energy: -361.551 where: short stacking energy: -138.966 Base-Backbone interact. energy: -0.126 local terms energy: -151.026299 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -484.630810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.630810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.999295 (E_RNA) where: Base-Base interactions energy: -348.092 where: short stacking energy: -132.043 Base-Backbone interact. energy: -0.009 local terms energy: -136.897930 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -45.455 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: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -486.035503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.035503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.680007 (E_RNA) where: Base-Base interactions energy: -348.580 where: short stacking energy: -136.838 Base-Backbone interact. energy: -0.168 local terms energy: -137.931673 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -41.035 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: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -477.013076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.013076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.995953 (E_RNA) where: Base-Base interactions energy: -349.145 where: short stacking energy: -132.312 Base-Backbone interact. energy: -0.012 local terms energy: -128.903357 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -371.181548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.181548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.919603 (E_RNA) where: Base-Base interactions energy: -258.390 where: short stacking energy: -106.465 Base-Backbone interact. energy: -0.133 local terms energy: -120.486285 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 4.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.091 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -548.093223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.093223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.285570 (E_RNA) where: Base-Base interactions energy: -383.305 where: short stacking energy: -147.606 Base-Backbone interact. energy: -0.007 local terms energy: -164.973537 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -48.392 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: 234 Temperature: 0.950000 Total energy: -534.454040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.454040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.735697 (E_RNA) where: Base-Base interactions energy: -378.150 where: short stacking energy: -144.614 Base-Backbone interact. energy: -0.043 local terms energy: -156.542617 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -48.149 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: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -525.557032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.557032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.749883 (E_RNA) where: Base-Base interactions energy: -368.350 where: short stacking energy: -144.774 Base-Backbone interact. energy: -0.003 local terms energy: -157.397171 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -48.759 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: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -530.121337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.121337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.630575 (E_RNA) where: Base-Base interactions energy: -371.899 where: short stacking energy: -150.865 Base-Backbone interact. energy: -0.001 local terms energy: -159.016550 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -520.417728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.417728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.732316 (E_RNA) where: Base-Base interactions energy: -361.482 where: short stacking energy: -141.477 Base-Backbone interact. energy: -0.070 local terms energy: -159.270701 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -506.250024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.250024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.598839 (E_RNA) where: Base-Base interactions energy: -364.239 where: short stacking energy: -142.401 Base-Backbone interact. energy: -0.002 local terms energy: -142.358063 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -487.194253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.194253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.410274 (E_RNA) where: Base-Base interactions energy: -343.851 where: short stacking energy: -127.122 Base-Backbone interact. energy: 0.373 local terms energy: -143.932617 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -465.309013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.309013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.464034 (E_RNA) where: Base-Base interactions energy: -333.268 where: short stacking energy: -130.225 Base-Backbone interact. energy: -0.169 local terms energy: -133.027582 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -44.515 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: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -474.604603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.604603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.781013 (E_RNA) where: Base-Base interactions energy: -333.539 where: short stacking energy: -121.155 Base-Backbone interact. energy: -0.069 local terms energy: -141.973325 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -411.183228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.183228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.812145 (E_RNA) where: Base-Base interactions energy: -304.655 where: short stacking energy: -116.110 Base-Backbone interact. energy: 0.774 local terms energy: -109.111778 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -33.523 Dist. restrs. and SS energy: 1.629 (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: 235 Temperature: 0.900000 Total energy: -547.032691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.032691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.430164 (E_RNA) where: Base-Base interactions energy: -376.737 where: short stacking energy: -148.964 Base-Backbone interact. energy: -0.075 local terms energy: -170.618192 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -53.298 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -534.353707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.353707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.661311 (E_RNA) where: Base-Base interactions energy: -371.385 where: short stacking energy: -142.066 Base-Backbone interact. energy: -0.405 local terms energy: -162.871969 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -522.937004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.937004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.638877 (E_RNA) where: Base-Base interactions energy: -369.656 where: short stacking energy: -142.204 Base-Backbone interact. energy: -0.003 local terms energy: -153.979437 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -48.340 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: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -525.458794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.458794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.015133 (E_RNA) where: Base-Base interactions energy: -371.964 where: short stacking energy: -144.698 Base-Backbone interact. energy: -0.003 local terms energy: -154.048333 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -49.956 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: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -517.695307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.695307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.970676 (E_RNA) where: Base-Base interactions energy: -369.459 where: short stacking energy: -141.257 Base-Backbone interact. energy: -0.159 local terms energy: -148.352742 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -44.890 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -520.781612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.781612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.137747 (E_RNA) where: Base-Base interactions energy: -363.777 where: short stacking energy: -147.221 Base-Backbone interact. energy: -0.004 local terms energy: -157.356668 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -509.602424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.602424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.101312 (E_RNA) where: Base-Base interactions energy: -354.935 where: short stacking energy: -138.591 Base-Backbone interact. energy: -0.001 local terms energy: -155.165532 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -483.512706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.512706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.971288 (E_RNA) where: Base-Base interactions energy: -345.962 where: short stacking energy: -134.219 Base-Backbone interact. energy: -0.005 local terms energy: -139.974420 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.970 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -458.317818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.317818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.057981 (E_RNA) where: Base-Base interactions energy: -337.344 where: short stacking energy: -126.882 Base-Backbone interact. energy: 0.090 local terms energy: -121.804527 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -419.769813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.769813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.807128 (E_RNA) where: Base-Base interactions energy: -295.051 where: short stacking energy: -108.060 Base-Backbone interact. energy: -0.268 local terms energy: -127.488480 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -32.985 Dist. restrs. and SS energy: 3.037 (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: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -545.650405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.650405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.774741 (E_RNA) where: Base-Base interactions energy: -380.743 where: short stacking energy: -144.846 Base-Backbone interact. energy: -0.047 local terms energy: -164.985272 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -51.742 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: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -530.918407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.918407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.352183 (E_RNA) where: Base-Base interactions energy: -379.540 where: short stacking energy: -151.446 Base-Backbone interact. energy: -0.003 local terms energy: -151.809076 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -49.595 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: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -530.675380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.675380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.817108 (E_RNA) where: Base-Base interactions energy: -375.655 where: short stacking energy: -147.720 Base-Backbone interact. energy: -0.009 local terms energy: -155.152518 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -46.495 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: 236 Temperature: 1.050000 Total energy: -517.790633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.790633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.029145 (E_RNA) where: Base-Base interactions energy: -357.603 where: short stacking energy: -141.580 Base-Backbone interact. energy: -0.006 local terms energy: -160.420587 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -512.908747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.908747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.731560 (E_RNA) where: Base-Base interactions energy: -366.758 where: short stacking energy: -150.353 Base-Backbone interact. energy: -0.009 local terms energy: -146.964484 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -501.687822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.687822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.252926 (E_RNA) where: Base-Base interactions energy: -354.904 where: short stacking energy: -140.161 Base-Backbone interact. energy: -0.056 local terms energy: -147.292934 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -493.851521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.851521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.135557 (E_RNA) where: Base-Base interactions energy: -347.948 where: short stacking energy: -142.285 Base-Backbone interact. energy: -0.045 local terms energy: -146.143052 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -46.263 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: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -473.167886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.167886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.754121 (E_RNA) where: Base-Base interactions energy: -345.584 where: short stacking energy: -130.309 Base-Backbone interact. energy: -0.054 local terms energy: -128.115927 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -450.570475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.570475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.589504 (E_RNA) where: Base-Base interactions energy: -319.663 where: short stacking energy: -119.507 Base-Backbone interact. energy: -0.005 local terms energy: -131.921782 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -452.967461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.967461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.708732 (E_RNA) where: Base-Base interactions energy: -325.773 where: short stacking energy: -119.338 Base-Backbone interact. energy: -0.616 local terms energy: -127.319859 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -37.167 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: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -549.310306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.310306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.555286 (E_RNA) where: Base-Base interactions energy: -386.686 where: short stacking energy: -156.160 Base-Backbone interact. energy: -0.002 local terms energy: -162.866884 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -526.818004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.818004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.238648 (E_RNA) where: Base-Base interactions energy: -373.301 where: short stacking energy: -150.266 Base-Backbone interact. energy: -0.003 local terms energy: -153.934742 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -45.155 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: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -522.768581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.768581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.919457 (E_RNA) where: Base-Base interactions energy: -365.253 where: short stacking energy: -141.144 Base-Backbone interact. energy: -0.111 local terms energy: -157.556187 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -44.717 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -509.343684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.343684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.596771 (E_RNA) where: Base-Base interactions energy: -357.236 where: short stacking energy: -136.820 Base-Backbone interact. energy: -0.003 local terms energy: -152.357750 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -46.958 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: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -520.360527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.360527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.517582 (E_RNA) where: Base-Base interactions energy: -367.849 where: short stacking energy: -146.577 Base-Backbone interact. energy: -0.239 local terms energy: -152.631171 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -489.890415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.890415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.463923 (E_RNA) where: Base-Base interactions energy: -351.634 where: short stacking energy: -132.431 Base-Backbone interact. energy: 1.934 local terms energy: -140.764041 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -45.243 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: 237 Temperature: 1.200000 Total energy: -491.963116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.963116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.393022 (E_RNA) where: Base-Base interactions energy: -350.581 where: short stacking energy: -140.629 Base-Backbone interact. energy: -0.007 local terms energy: -141.805035 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -45.648 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: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -501.277529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.277529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.758023 (E_RNA) where: Base-Base interactions energy: -353.564 where: short stacking energy: -140.303 Base-Backbone interact. energy: -0.004 local terms energy: -148.189283 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -476.647916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.647916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.152881 (E_RNA) where: Base-Base interactions energy: -338.257 where: short stacking energy: -132.964 Base-Backbone interact. energy: -0.021 local terms energy: -138.875174 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -42.050 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: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -453.224730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.224730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.598735 (E_RNA) where: Base-Base interactions energy: -327.637 where: short stacking energy: -121.921 Base-Backbone interact. energy: -0.058 local terms energy: -125.903788 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -42.779 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: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -547.905676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.905676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.279467 (E_RNA) where: Base-Base interactions energy: -375.740 where: short stacking energy: -147.442 Base-Backbone interact. energy: -0.041 local terms energy: -172.498243 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -526.792753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.792753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.961602 (E_RNA) where: Base-Base interactions energy: -357.976 where: short stacking energy: -145.143 Base-Backbone interact. energy: -0.009 local terms energy: -168.977170 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -51.029 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: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -539.159957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.159957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.396278 (E_RNA) where: Base-Base interactions energy: -375.853 where: short stacking energy: -152.631 Base-Backbone interact. energy: -0.020 local terms energy: -164.660354 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -52.297 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -507.292559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.292559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.224664 (E_RNA) where: Base-Base interactions energy: -348.701 where: short stacking energy: -137.984 Base-Backbone interact. energy: -0.007 local terms energy: -159.517234 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -506.731193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.731193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.868900 (E_RNA) where: Base-Base interactions energy: -358.704 where: short stacking energy: -135.870 Base-Backbone interact. energy: -0.002 local terms energy: -148.162897 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -504.208475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.208475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.396910 (E_RNA) where: Base-Base interactions energy: -353.489 where: short stacking energy: -132.376 Base-Backbone interact. energy: -0.059 local terms energy: -150.849133 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -508.944663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.944663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.047515 (E_RNA) where: Base-Base interactions energy: -360.486 where: short stacking energy: -137.239 Base-Backbone interact. energy: -0.002 local terms energy: -148.559810 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -493.674932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.674932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.242527 (E_RNA) where: Base-Base interactions energy: -356.639 where: short stacking energy: -136.650 Base-Backbone interact. energy: -0.107 local terms energy: -137.496709 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -45.489 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: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -450.696150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.696150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.163977 (E_RNA) where: Base-Base interactions energy: -323.875 where: short stacking energy: -124.606 Base-Backbone interact. energy: -0.225 local terms energy: -127.064126 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -39.559 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: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -475.998491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.998491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.279437 (E_RNA) where: Base-Base interactions energy: -333.356 where: short stacking energy: -123.141 Base-Backbone interact. energy: -0.775 local terms energy: -143.147740 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -39.708 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: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -539.280204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.280204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.658446 (E_RNA) where: Base-Base interactions energy: -380.146 where: short stacking energy: -148.511 Base-Backbone interact. energy: 0.252 local terms energy: -159.765182 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -529.662366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.662366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.984899 (E_RNA) where: Base-Base interactions energy: -380.960 where: short stacking energy: -151.250 Base-Backbone interact. energy: -0.281 local terms energy: -148.927495 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -527.060851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.060851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.140181 (E_RNA) where: Base-Base interactions energy: -377.096 where: short stacking energy: -150.942 Base-Backbone interact. energy: -0.042 local terms energy: -150.002570 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -512.212828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.212828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.504226 (E_RNA) where: Base-Base interactions energy: -358.359 where: short stacking energy: -140.222 Base-Backbone interact. energy: -0.003 local terms energy: -155.650749 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -504.548364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.548364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.773269 (E_RNA) where: Base-Base interactions energy: -351.009 where: short stacking energy: -134.199 Base-Backbone interact. energy: -0.003 local terms energy: -153.761657 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -44.770 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: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -499.800696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.800696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.042620 (E_RNA) where: Base-Base interactions energy: -355.212 where: short stacking energy: -144.736 Base-Backbone interact. energy: -0.000 local terms energy: -144.829845 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -47.718 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: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -503.188403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.188403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.492338 (E_RNA) where: Base-Base interactions energy: -363.690 where: short stacking energy: -141.995 Base-Backbone interact. energy: -0.149 local terms energy: -139.653496 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -498.512357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.512357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.059770 (E_RNA) where: Base-Base interactions energy: -363.611 where: short stacking energy: -141.130 Base-Backbone interact. energy: -0.001 local terms energy: -135.448238 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -45.702 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -457.716142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.716142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.399724 (E_RNA) where: Base-Base interactions energy: -328.194 where: short stacking energy: -128.321 Base-Backbone interact. energy: -0.015 local terms energy: -130.191166 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -44.151 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: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -458.122844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.122844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.306207 (E_RNA) where: Base-Base interactions energy: -341.298 where: short stacking energy: -124.408 Base-Backbone interact. energy: 0.289 local terms energy: -119.226224 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -538.837089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.837089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.063940 (E_RNA) where: Base-Base interactions energy: -377.775 where: short stacking energy: -148.216 Base-Backbone interact. energy: -0.032 local terms energy: -161.257566 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -47.836 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: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -537.119727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.119727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.583881 (E_RNA) where: Base-Base interactions energy: -379.457 where: short stacking energy: -150.773 Base-Backbone interact. energy: -0.001 local terms energy: -158.125141 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -48.161 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: 240 Temperature: 1.000000 Total energy: -522.950752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.950752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.138790 (E_RNA) where: Base-Base interactions energy: -364.915 where: short stacking energy: -145.527 Base-Backbone interact. energy: -0.030 local terms energy: -158.193658 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -523.503926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.503926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.811997 (E_RNA) where: Base-Base interactions energy: -366.666 where: short stacking energy: -144.804 Base-Backbone interact. energy: -0.001 local terms energy: -157.145079 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -505.003914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.003914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.410177 (E_RNA) where: Base-Base interactions energy: -364.860 where: short stacking energy: -142.171 Base-Backbone interact. energy: -0.042 local terms energy: -140.508337 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -497.657701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.657701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.846718 (E_RNA) where: Base-Base interactions energy: -354.244 where: short stacking energy: -137.654 Base-Backbone interact. energy: -0.004 local terms energy: -146.401410 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.803 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -501.275875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.275875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.527584 (E_RNA) where: Base-Base interactions energy: -358.493 where: short stacking energy: -140.695 Base-Backbone interact. energy: 0.114 local terms energy: -143.148281 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -489.532591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.532591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.115062 (E_RNA) where: Base-Base interactions energy: -338.662 where: short stacking energy: -135.197 Base-Backbone interact. energy: -0.160 local terms energy: -151.292931 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -44.442 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: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -464.212838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.212838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.441610 (E_RNA) where: Base-Base interactions energy: -338.933 where: short stacking energy: -122.046 Base-Backbone interact. energy: -0.327 local terms energy: -125.182317 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -42.867 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: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -462.226593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.226593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.809004 (E_RNA) where: Base-Base interactions energy: -331.433 where: short stacking energy: -128.435 Base-Backbone interact. energy: -0.006 local terms energy: -132.650921 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -541.678069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.678069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.057821 (E_RNA) where: Base-Base interactions energy: -381.744 where: short stacking energy: -151.488 Base-Backbone interact. energy: -0.117 local terms energy: -160.196451 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -52.495 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: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -540.678550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.678550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.016967 (E_RNA) where: Base-Base interactions energy: -378.473 where: short stacking energy: -153.557 Base-Backbone interact. energy: -0.001 local terms energy: -162.542774 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -48.637 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: 241 Temperature: 1.000000 Total energy: -525.537410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.537410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.313855 (E_RNA) where: Base-Base interactions energy: -366.099 where: short stacking energy: -146.742 Base-Backbone interact. energy: -0.096 local terms energy: -160.118817 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -523.086741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.086741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.331429 (E_RNA) where: Base-Base interactions energy: -363.635 where: short stacking energy: -143.031 Base-Backbone interact. energy: -0.178 local terms energy: -159.518005 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -511.775362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.775362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.983756 (E_RNA) where: Base-Base interactions energy: -362.712 where: short stacking energy: -143.527 Base-Backbone interact. energy: -0.283 local terms energy: -148.987923 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -506.680961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.680961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.111838 (E_RNA) where: Base-Base interactions energy: -355.343 where: short stacking energy: -140.532 Base-Backbone interact. energy: -0.002 local terms energy: -151.767076 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -49.847 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: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -491.453427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.453427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.702923 (E_RNA) where: Base-Base interactions energy: -346.670 where: short stacking energy: -132.923 Base-Backbone interact. energy: -0.293 local terms energy: -144.739708 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -47.445 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: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -496.031732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.031732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.161766 (E_RNA) where: Base-Base interactions energy: -345.216 where: short stacking energy: -133.367 Base-Backbone interact. energy: -0.103 local terms energy: -151.008270 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -467.436598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.436598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.706730 (E_RNA) where: Base-Base interactions energy: -332.338 where: short stacking energy: -125.074 Base-Backbone interact. energy: -0.035 local terms energy: -135.333658 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -459.803086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.803086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.483861 (E_RNA) where: Base-Base interactions energy: -323.909 where: short stacking energy: -122.058 Base-Backbone interact. energy: -0.648 local terms energy: -136.893168 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -544.946684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.946684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.514789 (E_RNA) where: Base-Base interactions energy: -378.947 where: short stacking energy: -148.757 Base-Backbone interact. energy: -0.023 local terms energy: -166.545023 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -50.222 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: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -533.019259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.019259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.172208 (E_RNA) where: Base-Base interactions energy: -381.114 where: short stacking energy: -152.614 Base-Backbone interact. energy: -0.024 local terms energy: -152.034075 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -50.027 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: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -535.256907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.256907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.415616 (E_RNA) where: Base-Base interactions energy: -370.305 where: short stacking energy: -146.322 Base-Backbone interact. energy: -0.361 local terms energy: -164.749933 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -528.092217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.092217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.146168 (E_RNA) where: Base-Base interactions energy: -378.303 where: short stacking energy: -146.192 Base-Backbone interact. energy: -0.026 local terms energy: -149.816714 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -46.749 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: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -516.141983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.141983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.359168 (E_RNA) where: Base-Base interactions energy: -367.516 where: short stacking energy: -141.155 Base-Backbone interact. energy: -0.035 local terms energy: -148.808330 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -505.197742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.197742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.556320 (E_RNA) where: Base-Base interactions energy: -351.040 where: short stacking energy: -130.008 Base-Backbone interact. energy: -0.004 local terms energy: -154.512217 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -46.718 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: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -498.761095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.761095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.711378 (E_RNA) where: Base-Base interactions energy: -339.026 where: short stacking energy: -133.073 Base-Backbone interact. energy: -0.016 local terms energy: -160.669590 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -44.989 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: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -494.162592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.162592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.758619 (E_RNA) where: Base-Base interactions energy: -357.581 where: short stacking energy: -137.262 Base-Backbone interact. energy: -0.041 local terms energy: -137.136277 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -467.977277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.977277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.544446 (E_RNA) where: Base-Base interactions energy: -333.872 where: short stacking energy: -126.576 Base-Backbone interact. energy: -0.124 local terms energy: -134.548695 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -475.073354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.073354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.507484 (E_RNA) where: Base-Base interactions energy: -341.629 where: short stacking energy: -137.617 Base-Backbone interact. energy: -0.037 local terms energy: -133.841107 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -544.138096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.138096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.649159 (E_RNA) where: Base-Base interactions energy: -379.446 where: short stacking energy: -153.307 Base-Backbone interact. energy: -0.003 local terms energy: -165.200321 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -49.667 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: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -527.373704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.373704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.859299 (E_RNA) where: Base-Base interactions energy: -375.244 where: short stacking energy: -153.533 Base-Backbone interact. energy: -0.001 local terms energy: -152.614756 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -520.834534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.834534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.196920 (E_RNA) where: Base-Base interactions energy: -371.629 where: short stacking energy: -148.078 Base-Backbone interact. energy: -0.000 local terms energy: -151.831690 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.264 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -526.823266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.823266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.257981 (E_RNA) where: Base-Base interactions energy: -367.134 where: short stacking energy: -149.061 Base-Backbone interact. energy: -0.183 local terms energy: -159.940301 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -515.458451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.458451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.481994 (E_RNA) where: Base-Base interactions energy: -366.697 where: short stacking energy: -142.427 Base-Backbone interact. energy: -0.003 local terms energy: -148.781854 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -45.475 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: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -501.813735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.813735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.195298 (E_RNA) where: Base-Base interactions energy: -350.482 where: short stacking energy: -136.278 Base-Backbone interact. energy: -0.014 local terms energy: -151.698891 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -493.170766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.170766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.648131 (E_RNA) where: Base-Base interactions energy: -353.319 where: short stacking energy: -134.356 Base-Backbone interact. energy: -0.006 local terms energy: -140.496555 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -474.873703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.873703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.229954 (E_RNA) where: Base-Base interactions energy: -340.266 where: short stacking energy: -133.313 Base-Backbone interact. energy: -0.091 local terms energy: -135.414350 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -41.903 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -491.859760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.859760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.424376 (E_RNA) where: Base-Base interactions energy: -348.156 where: short stacking energy: -142.816 Base-Backbone interact. energy: -0.035 local terms energy: -144.233613 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -466.656588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.656588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.154881 (E_RNA) where: Base-Base interactions energy: -335.381 where: short stacking energy: -130.513 Base-Backbone interact. energy: -0.088 local terms energy: -131.871587 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -539.435410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.435410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.121338 (E_RNA) where: Base-Base interactions energy: -370.125 where: short stacking energy: -149.652 Base-Backbone interact. energy: -0.004 local terms energy: -169.992524 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -49.142 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: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -534.495281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.495281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.688674 (E_RNA) where: Base-Base interactions energy: -375.537 where: short stacking energy: -142.833 Base-Backbone interact. energy: -0.006 local terms energy: -159.145815 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -47.797 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: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -531.268051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.268051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.829770 (E_RNA) where: Base-Base interactions energy: -373.999 where: short stacking energy: -147.206 Base-Backbone interact. energy: -0.003 local terms energy: -157.826963 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -513.243680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.243680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.470081 (E_RNA) where: Base-Base interactions energy: -353.681 where: short stacking energy: -138.567 Base-Backbone interact. energy: 2.060 local terms energy: -161.848413 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -512.905052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.905052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.214600 (E_RNA) where: Base-Base interactions energy: -362.674 where: short stacking energy: -136.977 Base-Backbone interact. energy: -0.028 local terms energy: -150.511870 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -46.046 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: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -493.740300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.740300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.899498 (E_RNA) where: Base-Base interactions energy: -359.302 where: short stacking energy: -138.743 Base-Backbone interact. energy: -0.007 local terms energy: -134.590470 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -497.223448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.223448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.460083 (E_RNA) where: Base-Base interactions energy: -353.030 where: short stacking energy: -133.704 Base-Backbone interact. energy: -0.005 local terms energy: -145.089957 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -492.715234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.715234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.059031 (E_RNA) where: Base-Base interactions energy: -354.463 where: short stacking energy: -140.428 Base-Backbone interact. energy: -0.012 local terms energy: -138.583867 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -42.437 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: 244 Temperature: 1.300000 Total energy: -481.405656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.405656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.807132 (E_RNA) where: Base-Base interactions energy: -346.370 where: short stacking energy: -129.017 Base-Backbone interact. energy: -0.045 local terms energy: -135.391730 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -468.256938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.256938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.383832 (E_RNA) where: Base-Base interactions energy: -335.661 where: short stacking energy: -131.493 Base-Backbone interact. energy: -0.015 local terms energy: -134.818101 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -551.295328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.295328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.683512 (E_RNA) where: Base-Base interactions energy: -382.262 where: short stacking energy: -152.823 Base-Backbone interact. energy: -0.218 local terms energy: -169.203769 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -530.414548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.414548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.832301 (E_RNA) where: Base-Base interactions energy: -373.358 where: short stacking energy: -143.154 Base-Backbone interact. energy: -0.002 local terms energy: -157.472712 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -529.028561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.028561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.347178 (E_RNA) where: Base-Base interactions energy: -378.480 where: short stacking energy: -150.857 Base-Backbone interact. energy: -0.002 local terms energy: -150.864473 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -520.123202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.123202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.258517 (E_RNA) where: Base-Base interactions energy: -358.802 where: short stacking energy: -131.723 Base-Backbone interact. energy: -0.128 local terms energy: -161.329363 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -511.532339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.532339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.849700 (E_RNA) where: Base-Base interactions energy: -365.439 where: short stacking energy: -142.518 Base-Backbone interact. energy: -0.009 local terms energy: -146.402548 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -503.845701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.845701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.366862 (E_RNA) where: Base-Base interactions energy: -354.739 where: short stacking energy: -140.716 Base-Backbone interact. energy: -0.352 local terms energy: -149.276418 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -492.931210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.931210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.711992 (E_RNA) where: Base-Base interactions energy: -348.891 where: short stacking energy: -137.574 Base-Backbone interact. energy: -0.042 local terms energy: -144.779240 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -490.649386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.649386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.961348 (E_RNA) where: Base-Base interactions energy: -348.328 where: short stacking energy: -135.705 Base-Backbone interact. energy: -0.019 local terms energy: -142.614581 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -489.318160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.318160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.606089 (E_RNA) where: Base-Base interactions energy: -347.047 where: short stacking energy: -130.568 Base-Backbone interact. energy: -0.001 local terms energy: -142.557307 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -484.626031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.626031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.017432 (E_RNA) where: Base-Base interactions energy: -345.426 where: short stacking energy: -127.778 Base-Backbone interact. energy: -0.033 local terms energy: -139.750140 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -537.653286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.653286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.749645 (E_RNA) where: Base-Base interactions energy: -382.455 where: short stacking energy: -152.079 Base-Backbone interact. energy: -0.036 local terms energy: -155.259052 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -48.028 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: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -532.083629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.083629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.221440 (E_RNA) where: Base-Base interactions energy: -375.785 where: short stacking energy: -144.339 Base-Backbone interact. energy: -0.001 local terms energy: -156.435381 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -46.923 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: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -528.735225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.735225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.880319 (E_RNA) where: Base-Base interactions energy: -374.676 where: short stacking energy: -144.342 Base-Backbone interact. energy: -0.004 local terms energy: -154.201004 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -516.925179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.925179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.575973 (E_RNA) where: Base-Base interactions energy: -364.858 where: short stacking energy: -140.540 Base-Backbone interact. energy: -0.025 local terms energy: -152.692514 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -514.224447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.224447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.617517 (E_RNA) where: Base-Base interactions energy: -362.097 where: short stacking energy: -145.228 Base-Backbone interact. energy: -0.004 local terms energy: -152.516118 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -493.973720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.973720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.081748 (E_RNA) where: Base-Base interactions energy: -363.597 where: short stacking energy: -144.078 Base-Backbone interact. energy: -0.012 local terms energy: -130.472066 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -47.933 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: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -488.553576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.553576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.077155 (E_RNA) where: Base-Base interactions energy: -345.633 where: short stacking energy: -130.940 Base-Backbone interact. energy: -0.007 local terms energy: -145.565607 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.128 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -490.952900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.952900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.303319 (E_RNA) where: Base-Base interactions energy: -353.601 where: short stacking energy: -136.588 Base-Backbone interact. energy: -0.104 local terms energy: -137.598869 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -42.736 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -486.475982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.475982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.877196 (E_RNA) where: Base-Base interactions energy: -343.794 where: short stacking energy: -132.511 Base-Backbone interact. energy: -0.002 local terms energy: -143.081603 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -481.591268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.591268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.040187 (E_RNA) where: Base-Base interactions energy: -348.637 where: short stacking energy: -131.730 Base-Backbone interact. energy: -0.276 local terms energy: -133.127372 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -44.209 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: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -536.467441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.467441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.194891 (E_RNA) where: Base-Base interactions energy: -378.596 where: short stacking energy: -149.990 Base-Backbone interact. energy: -0.294 local terms energy: -158.305094 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -48.610 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: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -529.427047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.427047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.582550 (E_RNA) where: Base-Base interactions energy: -373.791 where: short stacking energy: -145.266 Base-Backbone interact. energy: -0.003 local terms energy: -155.788869 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -47.793 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: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -534.402015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.402015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.592082 (E_RNA) where: Base-Base interactions energy: -374.482 where: short stacking energy: -147.894 Base-Backbone interact. energy: -0.159 local terms energy: -159.950250 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -511.596238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.596238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.883507 (E_RNA) where: Base-Base interactions energy: -364.099 where: short stacking energy: -142.159 Base-Backbone interact. energy: -0.099 local terms energy: -148.685300 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -513.728711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.728711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.880738 (E_RNA) where: Base-Base interactions energy: -367.768 where: short stacking energy: -139.265 Base-Backbone interact. energy: -0.047 local terms energy: -146.066170 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -45.327 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: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -500.512411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.512411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.019281 (E_RNA) where: Base-Base interactions energy: -353.668 where: short stacking energy: -134.435 Base-Backbone interact. energy: -0.299 local terms energy: -147.052041 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -497.444186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.444186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.874092 (E_RNA) where: Base-Base interactions energy: -352.749 where: short stacking energy: -129.091 Base-Backbone interact. energy: -0.008 local terms energy: -145.117064 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -44.107 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: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -478.856812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.856812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.584794 (E_RNA) where: Base-Base interactions energy: -344.819 where: short stacking energy: -134.504 Base-Backbone interact. energy: -0.041 local terms energy: -134.724293 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -487.802031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.802031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.152837 (E_RNA) where: Base-Base interactions energy: -360.327 where: short stacking energy: -134.854 Base-Backbone interact. energy: -0.036 local terms energy: -127.790034 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -46.230 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: 247 Temperature: 1.350000 Total energy: -468.016557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.016557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.334780 (E_RNA) where: Base-Base interactions energy: -345.920 where: short stacking energy: -133.154 Base-Backbone interact. energy: -0.004 local terms energy: -122.411672 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -45.083 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: 248 Temperature: 0.900000 Total energy: -543.975385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.975385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.202579 (E_RNA) where: Base-Base interactions energy: -384.625 where: short stacking energy: -152.778 Base-Backbone interact. energy: -0.007 local terms energy: -159.570460 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -50.167 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: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -534.245010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.245010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.429740 (E_RNA) where: Base-Base interactions energy: -375.585 where: short stacking energy: -154.694 Base-Backbone interact. energy: -0.168 local terms energy: -158.676388 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -49.285 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: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -512.562363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.562363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.820076 (E_RNA) where: Base-Base interactions energy: -360.283 where: short stacking energy: -137.985 Base-Backbone interact. energy: -0.100 local terms energy: -152.436676 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -45.051 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: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -527.801779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.801779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.087377 (E_RNA) where: Base-Base interactions energy: -369.804 where: short stacking energy: -147.158 Base-Backbone interact. energy: -0.004 local terms energy: -158.279372 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -516.461508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.461508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.772687 (E_RNA) where: Base-Base interactions energy: -372.151 where: short stacking energy: -145.088 Base-Backbone interact. energy: -0.001 local terms energy: -145.188988 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -502.039312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.039312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.295792 (E_RNA) where: Base-Base interactions energy: -353.918 where: short stacking energy: -139.953 Base-Backbone interact. energy: -0.004 local terms energy: -148.373488 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -45.828 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: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -495.501909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.501909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.979703 (E_RNA) where: Base-Base interactions energy: -352.166 where: short stacking energy: -139.702 Base-Backbone interact. energy: -0.005 local terms energy: -143.809058 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -49.067 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: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -474.728940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.728940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.752605 (E_RNA) where: Base-Base interactions energy: -340.296 where: short stacking energy: -127.497 Base-Backbone interact. energy: -0.074 local terms energy: -135.382067 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -41.878 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -481.333144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.333144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.981678 (E_RNA) where: Base-Base interactions energy: -338.997 where: short stacking energy: -134.791 Base-Backbone interact. energy: -0.029 local terms energy: -142.955664 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -45.334 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -461.708752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.708752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.252095 (E_RNA) where: Base-Base interactions energy: -337.438 where: short stacking energy: -123.626 Base-Backbone interact. energy: 0.217 local terms energy: -126.918322 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.887 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -543.855639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.855639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.237731 (E_RNA) where: Base-Base interactions energy: -381.355 where: short stacking energy: -157.059 Base-Backbone interact. energy: -0.123 local terms energy: -162.760160 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -49.343 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: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -528.192203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.192203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.814821 (E_RNA) where: Base-Base interactions energy: -377.212 where: short stacking energy: -146.425 Base-Backbone interact. energy: -0.049 local terms energy: -151.554023 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -44.743 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: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -538.153939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.153939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.575148 (E_RNA) where: Base-Base interactions energy: -377.409 where: short stacking energy: -151.570 Base-Backbone interact. energy: -0.001 local terms energy: -161.165216 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -50.751 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: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -523.487307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.487307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.664901 (E_RNA) where: Base-Base interactions energy: -362.889 where: short stacking energy: -143.332 Base-Backbone interact. energy: -0.001 local terms energy: -160.774820 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -506.181177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.181177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.781661 (E_RNA) where: Base-Base interactions energy: -361.312 where: short stacking energy: -139.673 Base-Backbone interact. energy: -0.002 local terms energy: -145.467737 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -44.592 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: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -507.184382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.184382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.511049 (E_RNA) where: Base-Base interactions energy: -367.881 where: short stacking energy: -147.266 Base-Backbone interact. energy: -0.026 local terms energy: -139.603344 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -43.501 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: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -504.535892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.535892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.090175 (E_RNA) where: Base-Base interactions energy: -360.203 where: short stacking energy: -142.942 Base-Backbone interact. energy: -0.183 local terms energy: -144.704054 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -43.888 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: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -483.590790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.590790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.256906 (E_RNA) where: Base-Base interactions energy: -348.962 where: short stacking energy: -130.313 Base-Backbone interact. energy: 0.687 local terms energy: -135.982574 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -480.354774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.354774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.870082 (E_RNA) where: Base-Base interactions energy: -346.487 where: short stacking energy: -123.435 Base-Backbone interact. energy: -0.018 local terms energy: -134.364713 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -462.297646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.297646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.862669 (E_RNA) where: Base-Base interactions energy: -330.159 where: short stacking energy: -116.873 Base-Backbone interact. energy: -0.008 local terms energy: -132.695375 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -42.458 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: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -543.754099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.754099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.005701 (E_RNA) where: Base-Base interactions energy: -389.585 where: short stacking energy: -150.350 Base-Backbone interact. energy: -0.011 local terms energy: -154.409783 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -49.861 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: 250 Temperature: 0.950000 Total energy: -528.638776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.638776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.042243 (E_RNA) where: Base-Base interactions energy: -373.681 where: short stacking energy: -147.219 Base-Backbone interact. energy: -0.325 local terms energy: -155.036424 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -516.258760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.258760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.388971 (E_RNA) where: Base-Base interactions energy: -360.656 where: short stacking energy: -142.013 Base-Backbone interact. energy: -0.012 local terms energy: -155.720866 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -529.011521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.011521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.376281 (E_RNA) where: Base-Base interactions energy: -366.565 where: short stacking energy: -145.769 Base-Backbone interact. energy: -0.004 local terms energy: -162.821837 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -510.515884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.515884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.773620 (E_RNA) where: Base-Base interactions energy: -362.544 where: short stacking energy: -132.400 Base-Backbone interact. energy: -0.324 local terms energy: -147.905190 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -44.354 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: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -495.617373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.617373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.891625 (E_RNA) where: Base-Base interactions energy: -352.588 where: short stacking energy: -128.517 Base-Backbone interact. energy: -0.785 local terms energy: -142.518516 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -41.294 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: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -503.659574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.659574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.089609 (E_RNA) where: Base-Base interactions energy: -352.861 where: short stacking energy: -136.491 Base-Backbone interact. energy: -0.028 local terms energy: -152.075945 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -481.980484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.980484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.691729 (E_RNA) where: Base-Base interactions energy: -350.378 where: short stacking energy: -134.017 Base-Backbone interact. energy: -0.004 local terms energy: -132.310472 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -475.178620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.178620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.893582 (E_RNA) where: Base-Base interactions energy: -338.656 where: short stacking energy: -134.367 Base-Backbone interact. energy: 0.905 local terms energy: -138.143070 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -45.699 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: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -494.977297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.977297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.188287 (E_RNA) where: Base-Base interactions energy: -354.458 where: short stacking energy: -137.755 Base-Backbone interact. energy: -0.002 local terms energy: -140.728216 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -543.207617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.207617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.801974 (E_RNA) where: Base-Base interactions energy: -377.692 where: short stacking energy: -152.177 Base-Backbone interact. energy: -0.004 local terms energy: -166.105667 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -529.690291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.690291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.951175 (E_RNA) where: Base-Base interactions energy: -376.083 where: short stacking energy: -148.240 Base-Backbone interact. energy: -0.002 local terms energy: -153.866050 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -47.734 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: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -534.047989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.047989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.240121 (E_RNA) where: Base-Base interactions energy: -374.167 where: short stacking energy: -147.152 Base-Backbone interact. energy: -0.043 local terms energy: -160.030010 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -47.789 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: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -519.313486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.313486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.768134 (E_RNA) where: Base-Base interactions energy: -370.161 where: short stacking energy: -141.811 Base-Backbone interact. energy: -0.009 local terms energy: -150.032523 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.455 (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: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -500.713456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.713456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.389864 (E_RNA) where: Base-Base interactions energy: -365.044 where: short stacking energy: -144.950 Base-Backbone interact. energy: -0.026 local terms energy: -136.320347 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -500.239051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.239051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.612292 (E_RNA) where: Base-Base interactions energy: -347.568 where: short stacking energy: -129.023 Base-Backbone interact. energy: 0.108 local terms energy: -153.768927 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -486.937831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.937831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.318830 (E_RNA) where: Base-Base interactions energy: -350.959 where: short stacking energy: -130.311 Base-Backbone interact. energy: -0.223 local terms energy: -136.137339 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -42.635 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: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -475.768298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.768298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.348601 (E_RNA) where: Base-Base interactions energy: -340.285 where: short stacking energy: -128.815 Base-Backbone interact. energy: -0.003 local terms energy: -136.061206 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -40.035 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: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -473.570982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.570982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.951538 (E_RNA) where: Base-Base interactions energy: -351.946 where: short stacking energy: -129.965 Base-Backbone interact. energy: -0.263 local terms energy: -121.742700 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -467.073994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.073994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.540589 (E_RNA) where: Base-Base interactions energy: -334.148 where: short stacking energy: -130.664 Base-Backbone interact. energy: -0.216 local terms energy: -133.298551 where: bonds (distance) C4'-P energy: -10.130 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -545.867082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.867082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.105257 (E_RNA) where: Base-Base interactions energy: -378.400 where: short stacking energy: -145.998 Base-Backbone interact. energy: -0.004 local terms energy: -167.701069 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -46.503 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: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -522.767249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.767249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.910845 (E_RNA) where: Base-Base interactions energy: -368.158 where: short stacking energy: -144.603 Base-Backbone interact. energy: -0.003 local terms energy: -154.749609 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -45.690 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: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -529.317105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.317105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.993840 (E_RNA) where: Base-Base interactions energy: -371.038 where: short stacking energy: -145.759 Base-Backbone interact. energy: -0.000 local terms energy: -158.955208 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -518.235645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.235645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.505319 (E_RNA) where: Base-Base interactions energy: -370.575 where: short stacking energy: -153.827 Base-Backbone interact. energy: -0.006 local terms energy: -147.924341 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -504.826876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.826876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.164599 (E_RNA) where: Base-Base interactions energy: -357.557 where: short stacking energy: -140.681 Base-Backbone interact. energy: -0.000 local terms energy: -149.743629 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.136 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -496.305245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.305245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.545379 (E_RNA) where: Base-Base interactions energy: -347.709 where: short stacking energy: -133.173 Base-Backbone interact. energy: -0.192 local terms energy: -148.682028 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -486.124760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.124760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.494590 (E_RNA) where: Base-Base interactions energy: -353.011 where: short stacking energy: -135.817 Base-Backbone interact. energy: -0.020 local terms energy: -133.462875 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -473.390360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.390360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.782563 (E_RNA) where: Base-Base interactions energy: -342.329 where: short stacking energy: -131.567 Base-Backbone interact. energy: 0.056 local terms energy: -131.797514 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -491.473551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.473551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.154657 (E_RNA) where: Base-Base interactions energy: -351.659 where: short stacking energy: -134.405 Base-Backbone interact. energy: -0.189 local terms energy: -140.306151 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -459.434992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.434992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.132389 (E_RNA) where: Base-Base interactions energy: -345.486 where: short stacking energy: -128.916 Base-Backbone interact. energy: -0.287 local terms energy: -114.359772 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -550.854735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.854735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.104320 (E_RNA) where: Base-Base interactions energy: -381.272 where: short stacking energy: -151.760 Base-Backbone interact. energy: -0.005 local terms energy: -169.826826 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -50.391 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: 253 Temperature: 0.950000 Total energy: -535.830532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.830532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.507488 (E_RNA) where: Base-Base interactions energy: -376.867 where: short stacking energy: -148.146 Base-Backbone interact. energy: -0.003 local terms energy: -160.563397 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -522.488832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.488832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.792168 (E_RNA) where: Base-Base interactions energy: -360.972 where: short stacking energy: -147.639 Base-Backbone interact. energy: -0.003 local terms energy: -161.817028 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -44.009 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: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -509.001999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.001999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.127357 (E_RNA) where: Base-Base interactions energy: -356.820 where: short stacking energy: -137.614 Base-Backbone interact. energy: -0.024 local terms energy: -152.283442 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -510.921563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.921563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.136867 (E_RNA) where: Base-Base interactions energy: -362.053 where: short stacking energy: -139.592 Base-Backbone interact. energy: -0.127 local terms energy: -148.956769 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -500.336469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.336469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.452893 (E_RNA) where: Base-Base interactions energy: -359.953 where: short stacking energy: -136.468 Base-Backbone interact. energy: -0.044 local terms energy: -140.456050 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -45.498 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: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -491.698955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.698955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.015672 (E_RNA) where: Base-Base interactions energy: -349.549 where: short stacking energy: -137.477 Base-Backbone interact. energy: -0.193 local terms energy: -142.540063 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -477.366488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.366488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.698358 (E_RNA) where: Base-Base interactions energy: -334.893 where: short stacking energy: -124.726 Base-Backbone interact. energy: -0.030 local terms energy: -142.776059 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -458.935938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.935938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.148186 (E_RNA) where: Base-Base interactions energy: -324.042 where: short stacking energy: -121.991 Base-Backbone interact. energy: -0.045 local terms energy: -135.061295 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -42.927 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: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -462.154604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.154604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.608378 (E_RNA) where: Base-Base interactions energy: -342.534 where: short stacking energy: -128.673 Base-Backbone interact. energy: -0.118 local terms energy: -119.956807 where: bonds (distance) C4'-P energy: -10.004 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -545.351837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.351837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.520295 (E_RNA) where: Base-Base interactions energy: -380.163 where: short stacking energy: -148.550 Base-Backbone interact. energy: -0.008 local terms energy: -165.350020 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -531.687694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.687694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.937974 (E_RNA) where: Base-Base interactions energy: -381.940 where: short stacking energy: -154.568 Base-Backbone interact. energy: -0.269 local terms energy: -150.104525 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -534.164353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.164353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.360546 (E_RNA) where: Base-Base interactions energy: -370.253 where: short stacking energy: -144.489 Base-Backbone interact. energy: -0.003 local terms energy: -164.105294 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -53.553 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: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -519.433374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.433374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.531143 (E_RNA) where: Base-Base interactions energy: -370.594 where: short stacking energy: -146.274 Base-Backbone interact. energy: -0.005 local terms energy: -149.932232 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -512.296237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.296237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.217486 (E_RNA) where: Base-Base interactions energy: -363.876 where: short stacking energy: -140.612 Base-Backbone interact. energy: -0.004 local terms energy: -149.337252 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -489.815417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.815417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.200502 (E_RNA) where: Base-Base interactions energy: -341.355 where: short stacking energy: -128.569 Base-Backbone interact. energy: -0.001 local terms energy: -148.844934 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -49.842 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: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -499.808653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.808653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.938980 (E_RNA) where: Base-Base interactions energy: -355.840 where: short stacking energy: -137.099 Base-Backbone interact. energy: -0.052 local terms energy: -144.046818 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -44.649 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: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -488.725379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.725379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.916283 (E_RNA) where: Base-Base interactions energy: -358.981 where: short stacking energy: -138.360 Base-Backbone interact. energy: -0.009 local terms energy: -129.926254 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -44.274 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: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -480.930832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.930832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.145664 (E_RNA) where: Base-Base interactions energy: -345.474 where: short stacking energy: -125.718 Base-Backbone interact. energy: -0.097 local terms energy: -135.574851 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -432.060765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.060765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.068626 (E_RNA) where: Base-Base interactions energy: -319.647 where: short stacking energy: -125.316 Base-Backbone interact. energy: -0.029 local terms energy: -113.451678 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -7.571 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -548.530906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.530906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.776712 (E_RNA) where: Base-Base interactions energy: -377.606 where: short stacking energy: -148.343 Base-Backbone interact. energy: 0.293 local terms energy: -171.464327 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -50.430 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: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -541.835268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.835268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.979596 (E_RNA) where: Base-Base interactions energy: -376.735 where: short stacking energy: -150.261 Base-Backbone interact. energy: -0.001 local terms energy: -165.243219 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -48.839 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: 255 Temperature: 1.000000 Total energy: -525.169574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.169574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.623143 (E_RNA) where: Base-Base interactions energy: -370.102 where: short stacking energy: -146.754 Base-Backbone interact. energy: -0.005 local terms energy: -155.516549 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -522.234859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.234859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.421374 (E_RNA) where: Base-Base interactions energy: -376.844 where: short stacking energy: -143.108 Base-Backbone interact. energy: -0.013 local terms energy: -145.564589 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -47.154 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: 255 Temperature: 1.100000 Total energy: -506.271811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.271811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.448003 (E_RNA) where: Base-Base interactions energy: -358.811 where: short stacking energy: -135.338 Base-Backbone interact. energy: 1.220 local terms energy: -148.856874 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -44.907 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: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -508.645183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.645183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.424059 (E_RNA) where: Base-Base interactions energy: -368.487 where: short stacking energy: -140.841 Base-Backbone interact. energy: -0.022 local terms energy: -140.914692 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -497.855234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.855234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.372212 (E_RNA) where: Base-Base interactions energy: -353.190 where: short stacking energy: -139.863 Base-Backbone interact. energy: 1.178 local terms energy: -146.446894 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -486.793411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.793411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.281192 (E_RNA) where: Base-Base interactions energy: -341.229 where: short stacking energy: -127.361 Base-Backbone interact. energy: -0.003 local terms energy: -146.097492 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -490.312868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.312868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.772745 (E_RNA) where: Base-Base interactions energy: -352.593 where: short stacking energy: -139.310 Base-Backbone interact. energy: -0.025 local terms energy: -138.155090 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -434.091721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.091721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.434773 (E_RNA) where: Base-Base interactions energy: -327.269 where: short stacking energy: -121.029 Base-Backbone interact. energy: -0.102 local terms energy: -107.063997 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -34.334 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: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -544.059351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.059351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.632473 (E_RNA) where: Base-Base interactions energy: -380.655 where: short stacking energy: -149.725 Base-Backbone interact. energy: -0.042 local terms energy: -163.935856 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -48.234 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: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -539.550560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.550560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.672847 (E_RNA) where: Base-Base interactions energy: -372.054 where: short stacking energy: -147.086 Base-Backbone interact. energy: -0.003 local terms energy: -167.616012 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -523.210751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.210751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.390456 (E_RNA) where: Base-Base interactions energy: -370.780 where: short stacking energy: -148.085 Base-Backbone interact. energy: -0.034 local terms energy: -152.849403 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -518.380292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.380292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.575688 (E_RNA) where: Base-Base interactions energy: -374.013 where: short stacking energy: -146.224 Base-Backbone interact. energy: -0.006 local terms energy: -144.556990 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -516.923895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.923895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.077732 (E_RNA) where: Base-Base interactions energy: -358.541 where: short stacking energy: -138.522 Base-Backbone interact. energy: -0.168 local terms energy: -158.368327 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -43.620 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -506.879889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.879889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.276359 (E_RNA) where: Base-Base interactions energy: -350.109 where: short stacking energy: -133.273 Base-Backbone interact. energy: -0.033 local terms energy: -157.133702 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -45.662 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: 256 Temperature: 1.200000 Total energy: -502.701582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.701582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.069387 (E_RNA) where: Base-Base interactions energy: -362.352 where: short stacking energy: -141.115 Base-Backbone interact. energy: -0.174 local terms energy: -140.542930 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -44.833 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: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -481.240538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.240538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.622121 (E_RNA) where: Base-Base interactions energy: -347.462 where: short stacking energy: -133.983 Base-Backbone interact. energy: -0.117 local terms energy: -134.043039 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -45.625 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: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -483.972594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.972594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.513395 (E_RNA) where: Base-Base interactions energy: -348.309 where: short stacking energy: -141.033 Base-Backbone interact. energy: -0.006 local terms energy: -136.480196 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -394.389329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.389329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.342647 (E_RNA) where: Base-Base interactions energy: -281.646 where: short stacking energy: -110.657 Base-Backbone interact. energy: -0.018 local terms energy: -113.678511 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -3.212 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -536.942276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.942276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.405204 (E_RNA) where: Base-Base interactions energy: -376.470 where: short stacking energy: -148.793 Base-Backbone interact. energy: -0.001 local terms energy: -162.183510 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -535.888295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.888295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.213403 (E_RNA) where: Base-Base interactions energy: -379.112 where: short stacking energy: -153.397 Base-Backbone interact. energy: -0.023 local terms energy: -158.219274 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -525.546266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.546266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.962501 (E_RNA) where: Base-Base interactions energy: -374.125 where: short stacking energy: -147.638 Base-Backbone interact. energy: -0.001 local terms energy: -151.837186 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -522.149430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.149430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.721563 (E_RNA) where: Base-Base interactions energy: -368.250 where: short stacking energy: -148.071 Base-Backbone interact. energy: -0.013 local terms energy: -154.458847 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -47.940 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: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -516.015425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.015425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.632504 (E_RNA) where: Base-Base interactions energy: -369.128 where: short stacking energy: -148.124 Base-Backbone interact. energy: -0.026 local terms energy: -147.478208 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -507.758109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.758109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.014017 (E_RNA) where: Base-Base interactions energy: -363.440 where: short stacking energy: -144.695 Base-Backbone interact. energy: -0.282 local terms energy: -144.292543 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -45.894 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: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -498.108776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.108776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.173792 (E_RNA) where: Base-Base interactions energy: -347.719 where: short stacking energy: -127.291 Base-Backbone interact. energy: 0.464 local terms energy: -150.919634 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -47.587 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: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -476.346414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.346414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.658677 (E_RNA) where: Base-Base interactions energy: -344.042 where: short stacking energy: -131.136 Base-Backbone interact. energy: -0.235 local terms energy: -132.381926 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -474.665372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.665372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.231005 (E_RNA) where: Base-Base interactions energy: -343.550 where: short stacking energy: -129.405 Base-Backbone interact. energy: -0.070 local terms energy: -131.819883 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -416.344363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.344363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.539168 (E_RNA) where: Base-Base interactions energy: -294.776 where: short stacking energy: -106.794 Base-Backbone interact. energy: 0.278 local terms energy: -124.040821 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -39.255 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: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -532.068801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.068801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.322710 (E_RNA) where: Base-Base interactions energy: -368.000 where: short stacking energy: -142.606 Base-Backbone interact. energy: -0.015 local terms energy: -164.307549 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -50.213 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: 258 Temperature: 0.950000 Total energy: -533.758271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.758271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.892404 (E_RNA) where: Base-Base interactions energy: -379.705 where: short stacking energy: -147.961 Base-Backbone interact. energy: -0.007 local terms energy: -154.185497 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -517.206293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.206293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.451571 (E_RNA) where: Base-Base interactions energy: -363.769 where: short stacking energy: -147.788 Base-Backbone interact. energy: -0.247 local terms energy: -153.519071 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -522.508074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.508074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.030369 (E_RNA) where: Base-Base interactions energy: -376.840 where: short stacking energy: -146.180 Base-Backbone interact. energy: -0.002 local terms energy: -146.188152 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -506.807589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.807589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.102243 (E_RNA) where: Base-Base interactions energy: -356.738 where: short stacking energy: -135.321 Base-Backbone interact. energy: -0.008 local terms energy: -150.355875 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -46.923 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: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -504.517209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.517209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.069863 (E_RNA) where: Base-Base interactions energy: -365.205 where: short stacking energy: -143.497 Base-Backbone interact. energy: -0.584 local terms energy: -139.280947 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -45.727 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: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -518.281796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.281796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.491591 (E_RNA) where: Base-Base interactions energy: -361.655 where: short stacking energy: -138.122 Base-Backbone interact. energy: 0.104 local terms energy: -156.939940 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -50.045 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: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -476.677114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.677114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.869228 (E_RNA) where: Base-Base interactions energy: -340.343 where: short stacking energy: -119.572 Base-Backbone interact. energy: -0.001 local terms energy: -136.524631 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -479.996557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.996557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.606582 (E_RNA) where: Base-Base interactions energy: -349.813 where: short stacking energy: -137.953 Base-Backbone interact. energy: -0.005 local terms energy: -130.789052 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -411.328132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.328132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.980972 (E_RNA) where: Base-Base interactions energy: -305.857 where: short stacking energy: -110.234 Base-Backbone interact. energy: -0.283 local terms energy: -106.177756 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -550.223641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.223641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.564697 (E_RNA) where: Base-Base interactions energy: -380.189 where: short stacking energy: -148.414 Base-Backbone interact. energy: -0.002 local terms energy: -170.374508 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -527.155654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.155654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.406065 (E_RNA) where: Base-Base interactions energy: -368.430 where: short stacking energy: -144.719 Base-Backbone interact. energy: -0.133 local terms energy: -158.843127 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -47.947 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: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -521.349783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.349783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.636601 (E_RNA) where: Base-Base interactions energy: -368.962 where: short stacking energy: -138.578 Base-Backbone interact. energy: 0.392 local terms energy: -153.232376 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -516.858454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.858454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.522411 (E_RNA) where: Base-Base interactions energy: -365.955 where: short stacking energy: -142.357 Base-Backbone interact. energy: -0.001 local terms energy: -151.859617 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.664 (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: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -525.167383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.167383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.537307 (E_RNA) where: Base-Base interactions energy: -373.312 where: short stacking energy: -147.490 Base-Backbone interact. energy: -0.004 local terms energy: -152.221368 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -45.377 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: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -507.378617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.378617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.545413 (E_RNA) where: Base-Base interactions energy: -356.910 where: short stacking energy: -144.353 Base-Backbone interact. energy: 0.116 local terms energy: -150.751681 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -47.060 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: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -492.466989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.466989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.792744 (E_RNA) where: Base-Base interactions energy: -356.946 where: short stacking energy: -135.770 Base-Backbone interact. energy: -0.006 local terms energy: -135.840438 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -483.497256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.497256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.020826 (E_RNA) where: Base-Base interactions energy: -338.482 where: short stacking energy: -129.478 Base-Backbone interact. energy: -0.141 local terms energy: -145.556882 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -478.766043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.766043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.180668 (E_RNA) where: Base-Base interactions energy: -344.780 where: short stacking energy: -130.238 Base-Backbone interact. energy: -0.261 local terms energy: -134.139620 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -41.919 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: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -421.281801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.281801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.581390 (E_RNA) where: Base-Base interactions energy: -313.669 where: short stacking energy: -107.238 Base-Backbone interact. energy: -0.311 local terms energy: -107.935349 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -11.227 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -536.703067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.703067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.738983 (E_RNA) where: Base-Base interactions energy: -377.748 where: short stacking energy: -140.604 Base-Backbone interact. energy: -0.041 local terms energy: -159.950323 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -539.803639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.803639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.965146 (E_RNA) where: Base-Base interactions energy: -374.789 where: short stacking energy: -150.981 Base-Backbone interact. energy: -0.017 local terms energy: -165.158541 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -48.795 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: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -532.848066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.848066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.986348 (E_RNA) where: Base-Base interactions energy: -371.349 where: short stacking energy: -137.986 Base-Backbone interact. energy: -0.012 local terms energy: -161.625769 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -525.333934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.333934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.652104 (E_RNA) where: Base-Base interactions energy: -375.536 where: short stacking energy: -149.346 Base-Backbone interact. energy: 0.865 local terms energy: -150.980884 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -506.256784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.256784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.568926 (E_RNA) where: Base-Base interactions energy: -360.326 where: short stacking energy: -147.706 Base-Backbone interact. energy: -0.002 local terms energy: -146.240630 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -47.857 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: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -494.108643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.108643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.529611 (E_RNA) where: Base-Base interactions energy: -344.540 where: short stacking energy: -137.411 Base-Backbone interact. energy: -0.166 local terms energy: -149.823690 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -46.221 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: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -517.139711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.139711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.289483 (E_RNA) where: Base-Base interactions energy: -369.152 where: short stacking energy: -144.478 Base-Backbone interact. energy: -0.001 local terms energy: -150.078960 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.942 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -484.368295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.368295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.776107 (E_RNA) where: Base-Base interactions energy: -348.262 where: short stacking energy: -133.072 Base-Backbone interact. energy: -0.004 local terms energy: -136.509995 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -45.826 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -488.967476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.967476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.570331 (E_RNA) where: Base-Base interactions energy: -339.476 where: short stacking energy: -133.306 Base-Backbone interact. energy: -0.609 local terms energy: -149.485479 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -45.210 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: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -412.913260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.913260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.207666 (E_RNA) where: Base-Base interactions energy: -288.356 where: short stacking energy: -104.633 Base-Backbone interact. energy: -0.166 local terms energy: -125.685791 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -539.373173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.373173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.636066 (E_RNA) where: Base-Base interactions energy: -376.648 where: short stacking energy: -151.199 Base-Backbone interact. energy: -0.438 local terms energy: -162.549677 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -526.523349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.523349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.730979 (E_RNA) where: Base-Base interactions energy: -376.645 where: short stacking energy: -150.911 Base-Backbone interact. energy: -0.003 local terms energy: -150.083588 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -49.740 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: 261 Temperature: 1.000000 Total energy: -532.279616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.279616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.460859 (E_RNA) where: Base-Base interactions energy: -377.126 where: short stacking energy: -147.842 Base-Backbone interact. energy: -0.064 local terms energy: -155.270968 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -529.688644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.688644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.186230 (E_RNA) where: Base-Base interactions energy: -374.757 where: short stacking energy: -144.004 Base-Backbone interact. energy: -0.010 local terms energy: -155.418734 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -50.276 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: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -513.059900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.059900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.329669 (E_RNA) where: Base-Base interactions energy: -371.268 where: short stacking energy: -143.127 Base-Backbone interact. energy: -0.765 local terms energy: -142.155972 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -498.300192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.300192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.674003 (E_RNA) where: Base-Base interactions energy: -351.784 where: short stacking energy: -134.846 Base-Backbone interact. energy: -0.203 local terms energy: -146.687401 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -43.482 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -497.360840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.360840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.865038 (E_RNA) where: Base-Base interactions energy: -355.494 where: short stacking energy: -140.854 Base-Backbone interact. energy: -0.027 local terms energy: -142.433152 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -482.914385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.914385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.433982 (E_RNA) where: Base-Base interactions energy: -354.075 where: short stacking energy: -136.798 Base-Backbone interact. energy: -0.159 local terms energy: -129.199961 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -483.898834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.898834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.603739 (E_RNA) where: Base-Base interactions energy: -339.501 where: short stacking energy: -128.153 Base-Backbone interact. energy: -0.036 local terms energy: -145.065883 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -44.695 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -422.457544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.457544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.147474 (E_RNA) where: Base-Base interactions energy: -295.627 where: short stacking energy: -105.131 Base-Backbone interact. energy: -0.341 local terms energy: -128.246142 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -546.263301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.263301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.577910 (E_RNA) where: Base-Base interactions energy: -383.545 where: short stacking energy: -149.609 Base-Backbone interact. energy: -0.009 local terms energy: -163.024120 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -50.156 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: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -538.684891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.684891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.875753 (E_RNA) where: Base-Base interactions energy: -372.832 where: short stacking energy: -154.379 Base-Backbone interact. energy: -0.001 local terms energy: -166.043392 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -49.521 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: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -539.995069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.995069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.195325 (E_RNA) where: Base-Base interactions energy: -386.936 where: short stacking energy: -151.245 Base-Backbone interact. energy: 1.107 local terms energy: -154.366645 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -47.344 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: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -520.390629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.390629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.394886 (E_RNA) where: Base-Base interactions energy: -367.797 where: short stacking energy: -148.408 Base-Backbone interact. energy: -0.193 local terms energy: -153.405296 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -504.055526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.055526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.664874 (E_RNA) where: Base-Base interactions energy: -367.672 where: short stacking energy: -144.261 Base-Backbone interact. energy: -0.008 local terms energy: -136.985454 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -43.045 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -493.015746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.015746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.663677 (E_RNA) where: Base-Base interactions energy: -363.053 where: short stacking energy: -138.122 Base-Backbone interact. energy: -0.045 local terms energy: -131.428132 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -493.401250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.401250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.782246 (E_RNA) where: Base-Base interactions energy: -353.670 where: short stacking energy: -138.598 Base-Backbone interact. energy: -0.029 local terms energy: -140.824853 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -491.398547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.398547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.836217 (E_RNA) where: Base-Base interactions energy: -345.018 where: short stacking energy: -125.503 Base-Backbone interact. energy: -0.012 local terms energy: -146.805906 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -45.433 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: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -476.087691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.087691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.307015 (E_RNA) where: Base-Base interactions energy: -352.230 where: short stacking energy: -136.239 Base-Backbone interact. energy: -0.046 local terms energy: -124.030863 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -44.764 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: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -410.414628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.414628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.073716 (E_RNA) where: Base-Base interactions energy: -300.947 where: short stacking energy: -112.758 Base-Backbone interact. energy: -0.541 local terms energy: -109.585174 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -544.406249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.406249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.669425 (E_RNA) where: Base-Base interactions energy: -387.305 where: short stacking energy: -155.858 Base-Backbone interact. energy: -0.038 local terms energy: -157.326146 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -51.572 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: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -549.215443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.215443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.348255 (E_RNA) where: Base-Base interactions energy: -389.985 where: short stacking energy: -164.182 Base-Backbone interact. energy: -0.001 local terms energy: -159.362545 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -49.605 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: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -534.392255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.392255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.486100 (E_RNA) where: Base-Base interactions energy: -371.390 where: short stacking energy: -139.247 Base-Backbone interact. energy: -0.005 local terms energy: -163.090220 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -46.219 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: 263 Temperature: 1.050000 Total energy: -525.859010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.859010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.144219 (E_RNA) where: Base-Base interactions energy: -368.874 where: short stacking energy: -148.508 Base-Backbone interact. energy: -0.000 local terms energy: -157.269985 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -46.702 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: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -513.315526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.315526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.743280 (E_RNA) where: Base-Base interactions energy: -360.517 where: short stacking energy: -144.642 Base-Backbone interact. energy: -0.106 local terms energy: -153.120751 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -506.607427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.607427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.995312 (E_RNA) where: Base-Base interactions energy: -357.074 where: short stacking energy: -140.355 Base-Backbone interact. energy: -0.029 local terms energy: -150.342827 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -45.139 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -484.587656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.587656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.108082 (E_RNA) where: Base-Base interactions energy: -354.689 where: short stacking energy: -136.695 Base-Backbone interact. energy: -0.135 local terms energy: -135.198391 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -42.352 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.914 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -492.657078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.657078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.909843 (E_RNA) where: Base-Base interactions energy: -346.729 where: short stacking energy: -134.050 Base-Backbone interact. energy: -0.003 local terms energy: -146.177445 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -475.847870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.847870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.574815 (E_RNA) where: Base-Base interactions energy: -346.731 where: short stacking energy: -134.870 Base-Backbone interact. energy: -0.282 local terms energy: -129.561562 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -427.374377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.374377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.983254 (E_RNA) where: Base-Base interactions energy: -310.918 where: short stacking energy: -108.147 Base-Backbone interact. energy: -0.335 local terms energy: -119.730483 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -551.670772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.670772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.213295 (E_RNA) where: Base-Base interactions energy: -385.701 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.009 local terms energy: -166.504022 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -49.758 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: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -530.353415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.353415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.631916 (E_RNA) where: Base-Base interactions energy: -372.342 where: short stacking energy: -146.644 Base-Backbone interact. energy: -0.059 local terms energy: -158.231338 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -539.386226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.386226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.491063 (E_RNA) where: Base-Base interactions energy: -378.242 where: short stacking energy: -151.894 Base-Backbone interact. energy: -0.005 local terms energy: -161.340957 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -526.976770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.976770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.551927 (E_RNA) where: Base-Base interactions energy: -371.023 where: short stacking energy: -151.490 Base-Backbone interact. energy: -0.123 local terms energy: -156.406365 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -48.123 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: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -510.229900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.229900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.525043 (E_RNA) where: Base-Base interactions energy: -365.683 where: short stacking energy: -142.484 Base-Backbone interact. energy: -0.025 local terms energy: -144.816885 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -47.481 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: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -514.510127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.510127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.779702 (E_RNA) where: Base-Base interactions energy: -371.056 where: short stacking energy: -144.151 Base-Backbone interact. energy: -0.168 local terms energy: -143.555701 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -514.744414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.744414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.975010 (E_RNA) where: Base-Base interactions energy: -357.092 where: short stacking energy: -135.574 Base-Backbone interact. energy: -0.090 local terms energy: -158.498488 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -476.121443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.121443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.912607 (E_RNA) where: Base-Base interactions energy: -353.988 where: short stacking energy: -137.130 Base-Backbone interact. energy: -0.253 local terms energy: -124.268247 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -451.777632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.777632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.891860 (E_RNA) where: Base-Base interactions energy: -328.622 where: short stacking energy: -119.997 Base-Backbone interact. energy: -0.115 local terms energy: -124.154862 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -41.737 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -417.775540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.775540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.373122 (E_RNA) where: Base-Base interactions energy: -299.585 where: short stacking energy: -108.833 Base-Backbone interact. energy: -0.993 local terms energy: -119.795047 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -11.254 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -543.861747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.861747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.108833 (E_RNA) where: Base-Base interactions energy: -373.670 where: short stacking energy: -149.587 Base-Backbone interact. energy: -0.012 local terms energy: -170.427173 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -49.898 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: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -539.643571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.643571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.949110 (E_RNA) where: Base-Base interactions energy: -379.642 where: short stacking energy: -154.173 Base-Backbone interact. energy: -0.003 local terms energy: -160.304038 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -534.845894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.845894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.422515 (E_RNA) where: Base-Base interactions energy: -379.368 where: short stacking energy: -151.924 Base-Backbone interact. energy: -0.041 local terms energy: -156.013659 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -528.509924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.509924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.009574 (E_RNA) where: Base-Base interactions energy: -369.760 where: short stacking energy: -147.711 Base-Backbone interact. energy: -0.010 local terms energy: -159.239726 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -48.496 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: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -516.027042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.027042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.735404 (E_RNA) where: Base-Base interactions energy: -364.728 where: short stacking energy: -142.974 Base-Backbone interact. energy: -0.212 local terms energy: -151.795706 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -503.512809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.512809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.884843 (E_RNA) where: Base-Base interactions energy: -352.723 where: short stacking energy: -138.129 Base-Backbone interact. energy: -0.002 local terms energy: -151.159262 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -493.771239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.771239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.889433 (E_RNA) where: Base-Base interactions energy: -351.433 where: short stacking energy: -136.283 Base-Backbone interact. energy: -0.014 local terms energy: -142.443136 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -487.697578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.697578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.255467 (E_RNA) where: Base-Base interactions energy: -346.444 where: short stacking energy: -129.947 Base-Backbone interact. energy: -0.136 local terms energy: -141.675758 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -448.833290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.833290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.689419 (E_RNA) where: Base-Base interactions energy: -330.506 where: short stacking energy: -131.919 Base-Backbone interact. energy: -0.122 local terms energy: -119.060821 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -44.254 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -430.957552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.957552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.962807 (E_RNA) where: Base-Base interactions energy: -303.426 where: short stacking energy: -115.928 Base-Backbone interact. energy: -0.399 local terms energy: -129.483308 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -542.199381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.199381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.280160 (E_RNA) where: Base-Base interactions energy: -387.728 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.034 local terms energy: -154.517506 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -50.194 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: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -539.046979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.046979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.158349 (E_RNA) where: Base-Base interactions energy: -380.376 where: short stacking energy: -145.716 Base-Backbone interact. energy: -0.000 local terms energy: -158.782143 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -50.222 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: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -531.966843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.966843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.197156 (E_RNA) where: Base-Base interactions energy: -376.393 where: short stacking energy: -149.549 Base-Backbone interact. energy: -0.414 local terms energy: -155.390640 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -47.056 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: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -517.312390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.312390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.633031 (E_RNA) where: Base-Base interactions energy: -367.942 where: short stacking energy: -144.810 Base-Backbone interact. energy: -0.001 local terms energy: -149.689841 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -524.637549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.637549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.432449 (E_RNA) where: Base-Base interactions energy: -366.112 where: short stacking energy: -148.971 Base-Backbone interact. energy: -0.013 local terms energy: -159.307235 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -498.908458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.908458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.477509 (E_RNA) where: Base-Base interactions energy: -351.107 where: short stacking energy: -127.532 Base-Backbone interact. energy: 0.189 local terms energy: -148.559699 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -43.713 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: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -495.974626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.974626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.922426 (E_RNA) where: Base-Base interactions energy: -344.254 where: short stacking energy: -136.962 Base-Backbone interact. energy: -0.004 local terms energy: -152.664570 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -46.965 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: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -486.663700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.663700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.874083 (E_RNA) where: Base-Base interactions energy: -350.130 where: short stacking energy: -134.287 Base-Backbone interact. energy: -0.134 local terms energy: -136.609633 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -427.496627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.496627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.493853 (E_RNA) where: Base-Base interactions energy: -301.008 where: short stacking energy: -115.024 Base-Backbone interact. energy: 0.393 local terms energy: -130.879185 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -459.102162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.102162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.022051 (E_RNA) where: Base-Base interactions energy: -331.432 where: short stacking energy: -127.836 Base-Backbone interact. energy: -0.004 local terms energy: -129.586764 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -545.096912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.096912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.113982 (E_RNA) where: Base-Base interactions energy: -384.990 where: short stacking energy: -149.440 Base-Backbone interact. energy: -0.240 local terms energy: -161.877080 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.993 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -541.239057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.239057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.413353 (E_RNA) where: Base-Base interactions energy: -379.638 where: short stacking energy: -151.719 Base-Backbone interact. energy: -0.004 local terms energy: -161.771291 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -50.458 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: 267 Temperature: 1.000000 Total energy: -528.640637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.640637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.421416 (E_RNA) where: Base-Base interactions energy: -365.668 where: short stacking energy: -148.194 Base-Backbone interact. energy: -0.577 local terms energy: -163.176837 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -524.694886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.694886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.198818 (E_RNA) where: Base-Base interactions energy: -365.707 where: short stacking energy: -140.491 Base-Backbone interact. energy: 1.120 local terms energy: -160.611685 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -515.047448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.047448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.352376 (E_RNA) where: Base-Base interactions energy: -363.374 where: short stacking energy: -141.384 Base-Backbone interact. energy: -0.130 local terms energy: -151.847591 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -49.985 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: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -499.165363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.165363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.356381 (E_RNA) where: Base-Base interactions energy: -358.133 where: short stacking energy: -144.517 Base-Backbone interact. energy: -0.004 local terms energy: -141.219433 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -491.996301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.996301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.296613 (E_RNA) where: Base-Base interactions energy: -348.157 where: short stacking energy: -133.259 Base-Backbone interact. energy: -0.001 local terms energy: -144.139091 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -473.615500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.615500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.394544 (E_RNA) where: Base-Base interactions energy: -341.896 where: short stacking energy: -134.626 Base-Backbone interact. energy: -0.220 local terms energy: -132.314633 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -43.325 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -445.855598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.855598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.130458 (E_RNA) where: Base-Base interactions energy: -322.910 where: short stacking energy: -119.158 Base-Backbone interact. energy: -0.389 local terms energy: -130.253253 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 7.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -462.814373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.814373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.352356 (E_RNA) where: Base-Base interactions energy: -339.061 where: short stacking energy: -129.156 Base-Backbone interact. energy: -0.138 local terms energy: -124.538710 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 0.538 (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: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -559.304224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.304224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.590431 (E_RNA) where: Base-Base interactions energy: -384.696 where: short stacking energy: -152.092 Base-Backbone interact. energy: -0.006 local terms energy: -175.406218 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -524.776569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.776569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.012228 (E_RNA) where: Base-Base interactions energy: -376.542 where: short stacking energy: -142.984 Base-Backbone interact. energy: -0.069 local terms energy: -148.400825 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -526.050160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.050160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.298207 (E_RNA) where: Base-Base interactions energy: -379.927 where: short stacking energy: -147.395 Base-Backbone interact. energy: -0.008 local terms energy: -146.362881 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -523.473108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.473108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.745061 (E_RNA) where: Base-Base interactions energy: -373.955 where: short stacking energy: -143.032 Base-Backbone interact. energy: -0.003 local terms energy: -149.787660 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -49.360 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: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -486.454198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.454198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.984821 (E_RNA) where: Base-Base interactions energy: -353.859 where: short stacking energy: -137.419 Base-Backbone interact. energy: -0.118 local terms energy: -133.529063 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -511.346720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.346720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.758215 (E_RNA) where: Base-Base interactions energy: -356.135 where: short stacking energy: -140.270 Base-Backbone interact. energy: -0.001 local terms energy: -155.622417 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -485.898541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.898541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.439893 (E_RNA) where: Base-Base interactions energy: -350.215 where: short stacking energy: -137.808 Base-Backbone interact. energy: -0.050 local terms energy: -137.027214 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -478.538177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.538177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.131727 (E_RNA) where: Base-Base interactions energy: -340.476 where: short stacking energy: -132.319 Base-Backbone interact. energy: -0.081 local terms energy: -138.574673 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -44.997 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -461.983293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.983293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.151068 (E_RNA) where: Base-Base interactions energy: -327.175 where: short stacking energy: -128.476 Base-Backbone interact. energy: 0.019 local terms energy: -136.008541 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -419.731670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.731670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.618060 (E_RNA) where: Base-Base interactions energy: -312.856 where: short stacking energy: -112.438 Base-Backbone interact. energy: -0.518 local terms energy: -107.500499 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -9.689 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -546.065855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.065855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.251088 (E_RNA) where: Base-Base interactions energy: -374.294 where: short stacking energy: -144.933 Base-Backbone interact. energy: -0.010 local terms energy: -175.374655 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.428 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -532.499022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.499022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.706924 (E_RNA) where: Base-Base interactions energy: -372.244 where: short stacking energy: -147.866 Base-Backbone interact. energy: -0.002 local terms energy: -160.461104 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -46.827 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: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -523.645025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.645025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.150352 (E_RNA) where: Base-Base interactions energy: -371.401 where: short stacking energy: -147.923 Base-Backbone interact. energy: -0.035 local terms energy: -152.714697 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -48.253 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: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -513.707402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.707402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.746725 (E_RNA) where: Base-Base interactions energy: -367.589 where: short stacking energy: -138.934 Base-Backbone interact. energy: -0.001 local terms energy: -146.156121 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -45.825 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: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -497.869823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.869823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.519064 (E_RNA) where: Base-Base interactions energy: -358.138 where: short stacking energy: -138.202 Base-Backbone interact. energy: -0.792 local terms energy: -139.589827 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -500.117393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.117393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.156291 (E_RNA) where: Base-Base interactions energy: -357.719 where: short stacking energy: -131.425 Base-Backbone interact. energy: -0.005 local terms energy: -142.431701 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -43.141 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -483.858060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.858060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.281655 (E_RNA) where: Base-Base interactions energy: -349.884 where: short stacking energy: -126.500 Base-Backbone interact. energy: -0.077 local terms energy: -134.636360 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -42.714 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -469.434648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.434648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.237419 (E_RNA) where: Base-Base interactions energy: -332.518 where: short stacking energy: -131.060 Base-Backbone interact. energy: -0.783 local terms energy: -137.441956 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -463.073812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.073812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.212107 (E_RNA) where: Base-Base interactions energy: -340.604 where: short stacking energy: -126.956 Base-Backbone interact. energy: -0.308 local terms energy: -123.690450 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -428.977461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.977461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.189227 (E_RNA) where: Base-Base interactions energy: -295.727 where: short stacking energy: -107.660 Base-Backbone interact. energy: -0.441 local terms energy: -136.020972 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -539.126150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.126150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.311268 (E_RNA) where: Base-Base interactions energy: -374.173 where: short stacking energy: -149.778 Base-Backbone interact. energy: -0.239 local terms energy: -164.899064 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -532.688223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.688223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.828497 (E_RNA) where: Base-Base interactions energy: -377.521 where: short stacking energy: -143.501 Base-Backbone interact. energy: -0.169 local terms energy: -155.871245 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -527.248257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.248257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.362583 (E_RNA) where: Base-Base interactions energy: -365.945 where: short stacking energy: -143.140 Base-Backbone interact. energy: -0.003 local terms energy: -161.414344 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -46.608 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: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -523.877605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.877605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.846563 (E_RNA) where: Base-Base interactions energy: -369.972 where: short stacking energy: -148.689 Base-Backbone interact. energy: -0.011 local terms energy: -154.863266 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -502.207653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.207653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.672661 (E_RNA) where: Base-Base interactions energy: -353.672 where: short stacking energy: -138.554 Base-Backbone interact. energy: -0.023 local terms energy: -148.977634 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -44.253 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -506.623132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.623132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.819017 (E_RNA) where: Base-Base interactions energy: -356.941 where: short stacking energy: -138.938 Base-Backbone interact. energy: -0.003 local terms energy: -150.875014 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -47.369 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: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -501.369407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.369407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.635392 (E_RNA) where: Base-Base interactions energy: -362.604 where: short stacking energy: -141.976 Base-Backbone interact. energy: -0.022 local terms energy: -140.171146 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -482.145870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.145870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.792271 (E_RNA) where: Base-Base interactions energy: -352.994 where: short stacking energy: -129.933 Base-Backbone interact. energy: 2.226 local terms energy: -132.024136 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -39.922 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: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -456.758751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.758751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.460859 (E_RNA) where: Base-Base interactions energy: -326.427 where: short stacking energy: -122.087 Base-Backbone interact. energy: 0.635 local terms energy: -131.669224 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -38.268 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: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -434.327376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.327376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.577588 (E_RNA) where: Base-Base interactions energy: -302.556 where: short stacking energy: -109.421 Base-Backbone interact. energy: -0.156 local terms energy: -134.865630 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -530.985640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.985640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.136286 (E_RNA) where: Base-Base interactions energy: -372.475 where: short stacking energy: -143.751 Base-Backbone interact. energy: -0.114 local terms energy: -158.547259 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -43.934 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: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -534.389405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.389405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.524714 (E_RNA) where: Base-Base interactions energy: -374.358 where: short stacking energy: -147.007 Base-Backbone interact. energy: -0.059 local terms energy: -160.536448 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -528.795840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.795840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.908921 (E_RNA) where: Base-Base interactions energy: -377.010 where: short stacking energy: -143.754 Base-Backbone interact. energy: -0.002 local terms energy: -151.895992 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -518.535185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.535185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.225463 (E_RNA) where: Base-Base interactions energy: -362.914 where: short stacking energy: -141.883 Base-Backbone interact. energy: -0.001 local terms energy: -156.310741 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -509.311903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.311903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.701164 (E_RNA) where: Base-Base interactions energy: -358.994 where: short stacking energy: -143.743 Base-Backbone interact. energy: -0.001 local terms energy: -152.063702 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -492.287844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.287844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.366172 (E_RNA) where: Base-Base interactions energy: -344.545 where: short stacking energy: -127.070 Base-Backbone interact. energy: 0.791 local terms energy: -148.612396 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -46.540 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: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -498.392784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.392784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.525647 (E_RNA) where: Base-Base interactions energy: -351.735 where: short stacking energy: -134.901 Base-Backbone interact. energy: -0.008 local terms energy: -147.836912 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -472.996664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.996664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.383019 (E_RNA) where: Base-Base interactions energy: -335.539 where: short stacking energy: -125.696 Base-Backbone interact. energy: -0.041 local terms energy: -137.802911 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -480.023684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.023684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.783624 (E_RNA) where: Base-Base interactions energy: -340.462 where: short stacking energy: -127.925 Base-Backbone interact. energy: -0.009 local terms energy: -140.434288 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -408.871194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.871194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.842384 (E_RNA) where: Base-Base interactions energy: -309.887 where: short stacking energy: -118.577 Base-Backbone interact. energy: -0.384 local terms energy: -105.365705 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -533.709328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.709328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.953918 (E_RNA) where: Base-Base interactions energy: -378.768 where: short stacking energy: -149.557 Base-Backbone interact. energy: 0.360 local terms energy: -157.307837 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -534.015088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.015088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.550299 (E_RNA) where: Base-Base interactions energy: -379.389 where: short stacking energy: -149.701 Base-Backbone interact. energy: -0.151 local terms energy: -155.258174 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -522.708876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.708876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.325203 (E_RNA) where: Base-Base interactions energy: -368.310 where: short stacking energy: -149.767 Base-Backbone interact. energy: -0.005 local terms energy: -155.010656 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -46.714 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: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -525.053194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.053194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.421113 (E_RNA) where: Base-Base interactions energy: -379.014 where: short stacking energy: -152.598 Base-Backbone interact. energy: -0.002 local terms energy: -146.404548 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -515.587176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.587176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.650730 (E_RNA) where: Base-Base interactions energy: -365.375 where: short stacking energy: -137.690 Base-Backbone interact. energy: -0.001 local terms energy: -150.274899 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -499.360247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.360247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.664486 (E_RNA) where: Base-Base interactions energy: -352.729 where: short stacking energy: -134.428 Base-Backbone interact. energy: -0.667 local terms energy: -146.269193 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -45.405 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: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -499.921214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.921214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.416568 (E_RNA) where: Base-Base interactions energy: -354.008 where: short stacking energy: -132.998 Base-Backbone interact. energy: -0.005 local terms energy: -146.403202 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -46.188 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: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -475.199555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.199555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.393333 (E_RNA) where: Base-Base interactions energy: -335.573 where: short stacking energy: -121.921 Base-Backbone interact. energy: -0.061 local terms energy: -140.758600 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -42.314 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: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -476.122004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.122004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.323254 (E_RNA) where: Base-Base interactions energy: -339.056 where: short stacking energy: -124.886 Base-Backbone interact. energy: -0.622 local terms energy: -138.006777 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -431.177051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.177051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.613186 (E_RNA) where: Base-Base interactions energy: -313.266 where: short stacking energy: -118.067 Base-Backbone interact. energy: 0.503 local terms energy: -122.849873 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -535.384981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.384981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.538287 (E_RNA) where: Base-Base interactions energy: -375.603 where: short stacking energy: -145.441 Base-Backbone interact. energy: -0.011 local terms energy: -160.135247 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -535.545341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.545341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.909907 (E_RNA) where: Base-Base interactions energy: -377.032 where: short stacking energy: -146.581 Base-Backbone interact. energy: -0.213 local terms energy: -158.665334 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -50.128 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: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -529.929160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.929160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.051034 (E_RNA) where: Base-Base interactions energy: -369.185 where: short stacking energy: -142.023 Base-Backbone interact. energy: -0.003 local terms energy: -160.862476 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -47.938 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: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -517.921080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.921080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.314557 (E_RNA) where: Base-Base interactions energy: -361.710 where: short stacking energy: -140.342 Base-Backbone interact. energy: -0.008 local terms energy: -156.970490 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -520.407967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.407967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.585401 (E_RNA) where: Base-Base interactions energy: -364.075 where: short stacking energy: -145.961 Base-Backbone interact. energy: -0.011 local terms energy: -156.506926 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -508.065331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.065331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.523733 (E_RNA) where: Base-Base interactions energy: -358.097 where: short stacking energy: -140.526 Base-Backbone interact. energy: -0.023 local terms energy: -150.903814 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -494.461199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.461199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.756776 (E_RNA) where: Base-Base interactions energy: -350.400 where: short stacking energy: -132.244 Base-Backbone interact. energy: -0.062 local terms energy: -144.294703 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -480.399155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.399155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.671500 (E_RNA) where: Base-Base interactions energy: -341.054 where: short stacking energy: -131.883 Base-Backbone interact. energy: -0.048 local terms energy: -143.822085 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.252 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -469.960561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.960561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.935020 (E_RNA) where: Base-Base interactions energy: -340.571 where: short stacking energy: -132.996 Base-Backbone interact. energy: 0.648 local terms energy: -131.011912 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -402.065450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.065450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.461340 (E_RNA) where: Base-Base interactions energy: -295.348 where: short stacking energy: -113.285 Base-Backbone interact. energy: -1.556 local terms energy: -110.556987 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 5.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -532.992589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.992589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.399889 (E_RNA) where: Base-Base interactions energy: -377.519 where: short stacking energy: -146.606 Base-Backbone interact. energy: -0.095 local terms energy: -156.671979 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -44.331 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -558.071427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.071427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.211125 (E_RNA) where: Base-Base interactions energy: -392.371 where: short stacking energy: -154.565 Base-Backbone interact. energy: -0.001 local terms energy: -165.839390 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -52.013 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: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -524.314824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.314824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.457878 (E_RNA) where: Base-Base interactions energy: -367.310 where: short stacking energy: -146.126 Base-Backbone interact. energy: 1.076 local terms energy: -158.223850 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -521.059810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.059810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.449215 (E_RNA) where: Base-Base interactions energy: -373.611 where: short stacking energy: -149.377 Base-Backbone interact. energy: -0.001 local terms energy: -148.212319 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -503.932431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.932431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.361594 (E_RNA) where: Base-Base interactions energy: -351.646 where: short stacking energy: -138.799 Base-Backbone interact. energy: -0.017 local terms energy: -152.842482 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -504.063033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.063033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.787045 (E_RNA) where: Base-Base interactions energy: -354.794 where: short stacking energy: -138.002 Base-Backbone interact. energy: -0.194 local terms energy: -149.816594 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -42.728 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -482.412288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.412288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.059705 (E_RNA) where: Base-Base interactions energy: -340.714 where: short stacking energy: -126.081 Base-Backbone interact. energy: -0.023 local terms energy: -142.322847 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -486.330562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.330562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.554366 (E_RNA) where: Base-Base interactions energy: -346.009 where: short stacking energy: -132.437 Base-Backbone interact. energy: -0.132 local terms energy: -144.363539 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.950 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -476.598417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.598417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.403098 (E_RNA) where: Base-Base interactions energy: -344.642 where: short stacking energy: -125.749 Base-Backbone interact. energy: -0.002 local terms energy: -132.758675 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -46.754 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: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -386.647427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.647427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.484323 (E_RNA) where: Base-Base interactions energy: -270.629 where: short stacking energy: -90.497 Base-Backbone interact. energy: -0.705 local terms energy: -117.150904 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -531.869165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.869165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.419846 (E_RNA) where: Base-Base interactions energy: -374.283 where: short stacking energy: -142.704 Base-Backbone interact. energy: -0.047 local terms energy: -158.089037 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -533.630913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.630913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.688551 (E_RNA) where: Base-Base interactions energy: -371.009 where: short stacking energy: -140.893 Base-Backbone interact. energy: -0.042 local terms energy: -162.637708 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -525.263558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.263558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.600267 (E_RNA) where: Base-Base interactions energy: -377.005 where: short stacking energy: -149.844 Base-Backbone interact. energy: -0.002 local terms energy: -148.593231 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -49.026 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: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -520.697085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.697085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.622418 (E_RNA) where: Base-Base interactions energy: -361.381 where: short stacking energy: -142.517 Base-Backbone interact. energy: -0.001 local terms energy: -160.240093 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -43.099 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: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -517.457768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.457768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.124805 (E_RNA) where: Base-Base interactions energy: -366.400 where: short stacking energy: -149.369 Base-Backbone interact. energy: -0.006 local terms energy: -152.189592 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -45.711 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -495.971164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.971164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.395568 (E_RNA) where: Base-Base interactions energy: -349.785 where: short stacking energy: -137.913 Base-Backbone interact. energy: -0.146 local terms energy: -146.575297 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -502.927966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.927966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.191732 (E_RNA) where: Base-Base interactions energy: -362.024 where: short stacking energy: -142.477 Base-Backbone interact. energy: -0.009 local terms energy: -141.901745 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -480.936434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.936434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.492144 (E_RNA) where: Base-Base interactions energy: -349.231 where: short stacking energy: -133.006 Base-Backbone interact. energy: -0.013 local terms energy: -132.457937 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -43.377 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -464.461753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.461753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.974933 (E_RNA) where: Base-Base interactions energy: -329.518 where: short stacking energy: -124.914 Base-Backbone interact. energy: -0.107 local terms energy: -135.933143 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -393.201596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.201596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.852794 (E_RNA) where: Base-Base interactions energy: -294.215 where: short stacking energy: -103.555 Base-Backbone interact. energy: -0.415 local terms energy: -100.222606 where: bonds (distance) C4'-P energy: -7.838 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -27.799 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: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -533.681711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.681711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.798786 (E_RNA) where: Base-Base interactions energy: -387.065 where: short stacking energy: -150.700 Base-Backbone interact. energy: -0.073 local terms energy: -146.660300 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -527.153982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.153982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.486882 (E_RNA) where: Base-Base interactions energy: -373.688 where: short stacking energy: -142.965 Base-Backbone interact. energy: -0.009 local terms energy: -153.789962 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -46.583 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: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -527.082326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.082326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.283027 (E_RNA) where: Base-Base interactions energy: -375.951 where: short stacking energy: -146.736 Base-Backbone interact. energy: -0.002 local terms energy: -152.065853 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -519.110137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.110137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.436679 (E_RNA) where: Base-Base interactions energy: -375.024 where: short stacking energy: -151.753 Base-Backbone interact. energy: -0.043 local terms energy: -144.855411 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -498.866993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.866993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.327316 (E_RNA) where: Base-Base interactions energy: -355.125 where: short stacking energy: -140.912 Base-Backbone interact. energy: -0.009 local terms energy: -144.193426 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -519.517810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.517810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.955837 (E_RNA) where: Base-Base interactions energy: -363.396 where: short stacking energy: -139.563 Base-Backbone interact. energy: -0.000 local terms energy: -156.559173 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -46.157 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: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -494.695984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.695984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.305116 (E_RNA) where: Base-Base interactions energy: -363.500 where: short stacking energy: -143.940 Base-Backbone interact. energy: -0.018 local terms energy: -131.949073 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -483.862217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.862217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.284747 (E_RNA) where: Base-Base interactions energy: -349.356 where: short stacking energy: -136.417 Base-Backbone interact. energy: -0.043 local terms energy: -136.859180 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -390.359046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.359046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.709208 (E_RNA) where: Base-Base interactions energy: -270.424 where: short stacking energy: -110.907 Base-Backbone interact. energy: -0.127 local terms energy: -123.158085 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -30.445 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -448.841044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.841044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.501973 (E_RNA) where: Base-Base interactions energy: -320.302 where: short stacking energy: -120.801 Base-Backbone interact. energy: -0.074 local terms energy: -129.126453 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -536.853773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.853773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.061675 (E_RNA) where: Base-Base interactions energy: -380.843 where: short stacking energy: -151.135 Base-Backbone interact. energy: -0.021 local terms energy: -156.713983 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -531.427248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.427248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.592166 (E_RNA) where: Base-Base interactions energy: -366.686 where: short stacking energy: -140.706 Base-Backbone interact. energy: -0.028 local terms energy: -164.878095 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -543.393111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.393111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.529156 (E_RNA) where: Base-Base interactions energy: -380.408 where: short stacking energy: -149.745 Base-Backbone interact. energy: -0.001 local terms energy: -163.120216 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -505.960143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.960143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.501719 (E_RNA) where: Base-Base interactions energy: -355.167 where: short stacking energy: -139.259 Base-Backbone interact. energy: -0.071 local terms energy: -151.385201 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -507.610590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.610590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.913400 (E_RNA) where: Base-Base interactions energy: -354.538 where: short stacking energy: -138.250 Base-Backbone interact. energy: -0.021 local terms energy: -153.354533 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -516.161479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.161479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.498686 (E_RNA) where: Base-Base interactions energy: -367.911 where: short stacking energy: -148.175 Base-Backbone interact. energy: -0.005 local terms energy: -148.582902 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -499.108492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.108492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.163903 (E_RNA) where: Base-Base interactions energy: -357.844 where: short stacking energy: -141.705 Base-Backbone interact. energy: -0.592 local terms energy: -140.728783 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -487.860348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.860348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.355318 (E_RNA) where: Base-Base interactions energy: -349.480 where: short stacking energy: -132.810 Base-Backbone interact. energy: -0.004 local terms energy: -139.990899 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -408.181389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.181389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.064813 (E_RNA) where: Base-Base interactions energy: -290.930 where: short stacking energy: -101.658 Base-Backbone interact. energy: 1.521 local terms energy: -119.805318 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -446.309667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.309667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.456769 (E_RNA) where: Base-Base interactions energy: -314.459 where: short stacking energy: -122.537 Base-Backbone interact. energy: 4.958 local terms energy: -137.955193 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -551.963854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.963854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.087084 (E_RNA) where: Base-Base interactions energy: -386.057 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.017 local terms energy: -166.013235 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -531.138805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.138805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.308299 (E_RNA) where: Base-Base interactions energy: -374.127 where: short stacking energy: -146.104 Base-Backbone interact. energy: -0.002 local terms energy: -157.179733 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -50.793 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: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -519.000535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.000535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.440977 (E_RNA) where: Base-Base interactions energy: -367.169 where: short stacking energy: -144.372 Base-Backbone interact. energy: -0.009 local terms energy: -152.263413 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -47.245 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: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -508.699541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.699541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.946339 (E_RNA) where: Base-Base interactions energy: -366.163 where: short stacking energy: -143.409 Base-Backbone interact. energy: -0.065 local terms energy: -142.718443 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -520.619306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.619306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.809935 (E_RNA) where: Base-Base interactions energy: -367.943 where: short stacking energy: -142.057 Base-Backbone interact. energy: -0.043 local terms energy: -152.824373 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -49.256 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: 278 Temperature: 1.150000 Total energy: -497.262549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.262549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.605144 (E_RNA) where: Base-Base interactions energy: -355.771 where: short stacking energy: -133.238 Base-Backbone interact. energy: -0.009 local terms energy: -141.895035 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -487.295636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.295636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.599545 (E_RNA) where: Base-Base interactions energy: -341.104 where: short stacking energy: -134.154 Base-Backbone interact. energy: -0.262 local terms energy: -146.233755 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -41.519 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: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -484.166261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.166261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.469859 (E_RNA) where: Base-Base interactions energy: -337.782 where: short stacking energy: -129.131 Base-Backbone interact. energy: -0.007 local terms energy: -147.095595 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -44.296 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -458.318112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.318112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.988484 (E_RNA) where: Base-Base interactions energy: -322.535 where: short stacking energy: -122.486 Base-Backbone interact. energy: -0.590 local terms energy: -135.863390 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -396.295208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.295208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.953285 (E_RNA) where: Base-Base interactions energy: -284.971 where: short stacking energy: -99.866 Base-Backbone interact. energy: 0.131 local terms energy: -114.114044 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -541.874172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.874172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.900080 (E_RNA) where: Base-Base interactions energy: -381.925 where: short stacking energy: -145.903 Base-Backbone interact. energy: -0.001 local terms energy: -159.973444 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -528.197054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.197054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.563544 (E_RNA) where: Base-Base interactions energy: -369.409 where: short stacking energy: -143.602 Base-Backbone interact. energy: -0.579 local terms energy: -158.575679 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -49.745 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: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -527.811973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.811973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.963685 (E_RNA) where: Base-Base interactions energy: -370.439 where: short stacking energy: -141.031 Base-Backbone interact. energy: 0.157 local terms energy: -157.681859 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -45.243 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: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -522.522031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.522031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.730112 (E_RNA) where: Base-Base interactions energy: -369.701 where: short stacking energy: -140.188 Base-Backbone interact. energy: -0.002 local terms energy: -153.026611 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -46.677 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: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -499.831545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.831545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.487272 (E_RNA) where: Base-Base interactions energy: -360.071 where: short stacking energy: -142.504 Base-Backbone interact. energy: -0.017 local terms energy: -142.535978 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -507.469113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.469113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.928583 (E_RNA) where: Base-Base interactions energy: -375.888 where: short stacking energy: -147.288 Base-Backbone interact. energy: -0.002 local terms energy: -132.914734 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -483.821906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.821906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.443310 (E_RNA) where: Base-Base interactions energy: -339.659 where: short stacking energy: -136.353 Base-Backbone interact. energy: -0.187 local terms energy: -144.597277 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -489.941438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.941438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.803263 (E_RNA) where: Base-Base interactions energy: -346.908 where: short stacking energy: -138.898 Base-Backbone interact. energy: -0.445 local terms energy: -143.894604 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -451.694515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.694515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.183700 (E_RNA) where: Base-Base interactions energy: -331.982 where: short stacking energy: -115.006 Base-Backbone interact. energy: 1.866 local terms energy: -122.275265 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -404.779631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.779631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.213672 (E_RNA) where: Base-Base interactions energy: -294.551 where: short stacking energy: -106.862 Base-Backbone interact. energy: -0.945 local terms energy: -111.717481 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -33.486 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -529.823391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.823391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.106903 (E_RNA) where: Base-Base interactions energy: -379.490 where: short stacking energy: -145.842 Base-Backbone interact. energy: -0.005 local terms energy: -150.611281 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -48.452 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: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -537.296316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.296316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.545366 (E_RNA) where: Base-Base interactions energy: -378.230 where: short stacking energy: -148.696 Base-Backbone interact. energy: -0.002 local terms energy: -159.313696 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -537.087517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.087517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.387620 (E_RNA) where: Base-Base interactions energy: -370.181 where: short stacking energy: -143.028 Base-Backbone interact. energy: -0.003 local terms energy: -167.203647 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -518.790203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.790203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.587423 (E_RNA) where: Base-Base interactions energy: -364.242 where: short stacking energy: -136.674 Base-Backbone interact. energy: -0.007 local terms energy: -155.338604 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -45.889 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: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -507.263144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.263144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.548094 (E_RNA) where: Base-Base interactions energy: -365.585 where: short stacking energy: -143.873 Base-Backbone interact. energy: -0.004 local terms energy: -141.959660 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -44.650 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: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -499.936697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.936697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.215241 (E_RNA) where: Base-Base interactions energy: -353.434 where: short stacking energy: -135.503 Base-Backbone interact. energy: -0.008 local terms energy: -146.853558 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -480.276883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.276883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.359852 (E_RNA) where: Base-Base interactions energy: -341.376 where: short stacking energy: -138.708 Base-Backbone interact. energy: -0.242 local terms energy: -139.741704 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -490.577890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.577890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.758782 (E_RNA) where: Base-Base interactions energy: -360.022 where: short stacking energy: -139.375 Base-Backbone interact. energy: -0.007 local terms energy: -135.035335 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.306 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -431.375949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.375949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.288794 (E_RNA) where: Base-Base interactions energy: -303.041 where: short stacking energy: -109.150 Base-Backbone interact. energy: 0.745 local terms energy: -131.992786 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -467.503664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.503664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.922720 (E_RNA) where: Base-Base interactions energy: -328.056 where: short stacking energy: -118.553 Base-Backbone interact. energy: 0.342 local terms energy: -141.208050 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -543.494976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.494976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.964090 (E_RNA) where: Base-Base interactions energy: -383.836 where: short stacking energy: -156.484 Base-Backbone interact. energy: -0.071 local terms energy: -160.056860 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -529.953012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.953012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.144667 (E_RNA) where: Base-Base interactions energy: -382.732 where: short stacking energy: -152.859 Base-Backbone interact. energy: -0.002 local terms energy: -147.410579 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -46.785 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: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -534.788127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.788127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.408312 (E_RNA) where: Base-Base interactions energy: -381.341 where: short stacking energy: -144.699 Base-Backbone interact. energy: -0.430 local terms energy: -153.637385 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -503.050043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.050043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.664017 (E_RNA) where: Base-Base interactions energy: -357.910 where: short stacking energy: -136.990 Base-Backbone interact. energy: -0.048 local terms energy: -145.705638 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -44.713 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: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -515.187352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.187352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.381447 (E_RNA) where: Base-Base interactions energy: -365.914 where: short stacking energy: -137.565 Base-Backbone interact. energy: -0.001 local terms energy: -149.466979 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -43.641 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: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -513.583471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.583471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.912844 (E_RNA) where: Base-Base interactions energy: -371.583 where: short stacking energy: -143.479 Base-Backbone interact. energy: -0.003 local terms energy: -142.326998 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -492.757644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.757644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.019019 (E_RNA) where: Base-Base interactions energy: -359.637 where: short stacking energy: -133.893 Base-Backbone interact. energy: -0.017 local terms energy: -133.573352 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -483.374912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.374912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.219887 (E_RNA) where: Base-Base interactions energy: -350.758 where: short stacking energy: -135.385 Base-Backbone interact. energy: -0.014 local terms energy: -133.772272 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -417.369038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.369038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.827255 (E_RNA) where: Base-Base interactions energy: -302.891 where: short stacking energy: -111.287 Base-Backbone interact. energy: 2.161 local terms energy: -120.105388 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -33.302 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -448.559389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.559389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.997260 (E_RNA) where: Base-Base interactions energy: -329.467 where: short stacking energy: -117.130 Base-Backbone interact. energy: 2.729 local terms energy: -125.023624 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -537.096390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.096390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.266274 (E_RNA) where: Base-Base interactions energy: -374.313 where: short stacking energy: -141.285 Base-Backbone interact. energy: -0.068 local terms energy: -162.885471 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -519.374314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.374314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.677490 (E_RNA) where: Base-Base interactions energy: -362.465 where: short stacking energy: -143.549 Base-Backbone interact. energy: -0.002 local terms energy: -157.210210 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -529.044540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.044540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.391313 (E_RNA) where: Base-Base interactions energy: -365.973 where: short stacking energy: -144.311 Base-Backbone interact. energy: -0.588 local terms energy: -162.830706 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -52.153 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: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -498.770684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.770684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.461859 (E_RNA) where: Base-Base interactions energy: -352.417 where: short stacking energy: -136.675 Base-Backbone interact. energy: -0.072 local terms energy: -147.077394 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -511.719513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.719513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.990049 (E_RNA) where: Base-Base interactions energy: -361.422 where: short stacking energy: -130.610 Base-Backbone interact. energy: -0.157 local terms energy: -152.334611 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.923 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -509.112210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.112210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.434373 (E_RNA) where: Base-Base interactions energy: -362.169 where: short stacking energy: -141.596 Base-Backbone interact. energy: -0.010 local terms energy: -147.255438 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -45.659 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: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -500.124367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.124367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.356355 (E_RNA) where: Base-Base interactions energy: -361.922 where: short stacking energy: -149.842 Base-Backbone interact. energy: -0.072 local terms energy: -138.491229 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -464.746677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.746677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.723116 (E_RNA) where: Base-Base interactions energy: -320.393 where: short stacking energy: -117.172 Base-Backbone interact. energy: -0.002 local terms energy: -145.718588 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -460.600618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.600618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.547544 (E_RNA) where: Base-Base interactions energy: -324.758 where: short stacking energy: -118.292 Base-Backbone interact. energy: -0.023 local terms energy: -136.765857 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -39.689 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: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -390.795613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.795613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.006879 (E_RNA) where: Base-Base interactions energy: -273.676 where: short stacking energy: -94.721 Base-Backbone interact. energy: -0.494 local terms energy: -120.028337 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -29.529 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -539.346489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.346489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.603525 (E_RNA) where: Base-Base interactions energy: -376.867 where: short stacking energy: -145.800 Base-Backbone interact. energy: -0.087 local terms energy: -162.650030 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -48.899 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: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -535.085010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.085010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.109076 (E_RNA) where: Base-Base interactions energy: -372.505 where: short stacking energy: -146.008 Base-Backbone interact. energy: -0.005 local terms energy: -162.599491 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -47.799 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: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -519.343803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.343803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.655463 (E_RNA) where: Base-Base interactions energy: -364.773 where: short stacking energy: -140.956 Base-Backbone interact. energy: -0.009 local terms energy: -154.874394 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -522.532191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.532191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.650168 (E_RNA) where: Base-Base interactions energy: -376.065 where: short stacking energy: -141.998 Base-Backbone interact. energy: -0.001 local terms energy: -148.440512 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -507.084065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.084065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.327736 (E_RNA) where: Base-Base interactions energy: -362.396 where: short stacking energy: -140.352 Base-Backbone interact. energy: -0.172 local terms energy: -145.667021 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -507.521053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.521053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.019606 (E_RNA) where: Base-Base interactions energy: -357.980 where: short stacking energy: -138.485 Base-Backbone interact. energy: -0.251 local terms energy: -149.788535 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -44.824 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: 283 Temperature: 1.200000 Total energy: -489.441242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.441242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.963412 (E_RNA) where: Base-Base interactions energy: -353.755 where: short stacking energy: -132.900 Base-Backbone interact. energy: -0.129 local terms energy: -137.703993 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -471.954105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.954105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.705792 (E_RNA) where: Base-Base interactions energy: -329.337 where: short stacking energy: -120.197 Base-Backbone interact. energy: 2.739 local terms energy: -146.157164 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -457.092977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.092977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.357415 (E_RNA) where: Base-Base interactions energy: -341.052 where: short stacking energy: -129.517 Base-Backbone interact. energy: -0.002 local terms energy: -116.559511 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -10.554 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -409.785355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.785355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.033962 (E_RNA) where: Base-Base interactions energy: -292.041 where: short stacking energy: -102.048 Base-Backbone interact. energy: 2.082 local terms energy: -125.557440 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.483 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -546.245098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.245098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.459153 (E_RNA) where: Base-Base interactions energy: -380.360 where: short stacking energy: -151.428 Base-Backbone interact. energy: -0.117 local terms energy: -165.981695 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -523.677458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.677458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.218167 (E_RNA) where: Base-Base interactions energy: -364.050 where: short stacking energy: -145.949 Base-Backbone interact. energy: -0.018 local terms energy: -160.149687 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -530.198891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.198891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.695178 (E_RNA) where: Base-Base interactions energy: -368.513 where: short stacking energy: -147.902 Base-Backbone interact. energy: -0.002 local terms energy: -162.623839 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -526.021216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.021216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.201979 (E_RNA) where: Base-Base interactions energy: -372.254 where: short stacking energy: -146.237 Base-Backbone interact. energy: -0.002 local terms energy: -153.945676 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -500.677468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.677468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.144361 (E_RNA) where: Base-Base interactions energy: -356.399 where: short stacking energy: -133.842 Base-Backbone interact. energy: -0.101 local terms energy: -144.644420 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -47.534 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: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -500.569568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.569568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.641753 (E_RNA) where: Base-Base interactions energy: -367.856 where: short stacking energy: -138.371 Base-Backbone interact. energy: -0.031 local terms energy: -132.755384 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -493.707793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.707793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.237836 (E_RNA) where: Base-Base interactions energy: -363.939 where: short stacking energy: -138.661 Base-Backbone interact. energy: -0.523 local terms energy: -132.576876 where: bonds (distance) C4'-P energy: -11.598 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.801 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -484.224792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.224792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.690888 (E_RNA) where: Base-Base interactions energy: -347.240 where: short stacking energy: -132.345 Base-Backbone interact. energy: 0.935 local terms energy: -138.385614 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -47.948 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: 284 Temperature: 1.300000 Total energy: -475.628797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.628797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.272715 (E_RNA) where: Base-Base interactions energy: -345.621 where: short stacking energy: -131.548 Base-Backbone interact. energy: 0.261 local terms energy: -130.913026 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -40.753 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: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -393.841194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.841194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.238255 (E_RNA) where: Base-Base interactions energy: -271.416 where: short stacking energy: -114.347 Base-Backbone interact. energy: -0.733 local terms energy: -126.089102 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -552.320708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.320708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.472865 (E_RNA) where: Base-Base interactions energy: -395.794 where: short stacking energy: -159.802 Base-Backbone interact. energy: -0.022 local terms energy: -156.656974 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -47.423 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: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -535.308621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.308621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.420101 (E_RNA) where: Base-Base interactions energy: -370.970 where: short stacking energy: -142.887 Base-Backbone interact. energy: -0.001 local terms energy: -164.449297 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -49.508 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: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -523.536025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.536025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.843019 (E_RNA) where: Base-Base interactions energy: -370.679 where: short stacking energy: -143.671 Base-Backbone interact. energy: -0.002 local terms energy: -153.161507 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -519.796289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.796289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.066739 (E_RNA) where: Base-Base interactions energy: -366.378 where: short stacking energy: -146.550 Base-Backbone interact. energy: -0.002 local terms energy: -153.686849 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -511.309337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.309337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.695930 (E_RNA) where: Base-Base interactions energy: -363.346 where: short stacking energy: -143.995 Base-Backbone interact. energy: -0.061 local terms energy: -148.289060 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -47.811 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: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -496.196227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.196227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.591339 (E_RNA) where: Base-Base interactions energy: -338.195 where: short stacking energy: -128.440 Base-Backbone interact. energy: -0.007 local terms energy: -158.389128 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -45.035 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: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -493.035646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.035646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.246049 (E_RNA) where: Base-Base interactions energy: -347.080 where: short stacking energy: -130.545 Base-Backbone interact. energy: -0.008 local terms energy: -147.067297 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -474.437975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.437975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.828198 (E_RNA) where: Base-Base interactions energy: -341.095 where: short stacking energy: -130.292 Base-Backbone interact. energy: -0.013 local terms energy: -135.437495 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -40.255 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -448.789028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.789028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.228217 (E_RNA) where: Base-Base interactions energy: -327.219 where: short stacking energy: -122.101 Base-Backbone interact. energy: 3.611 local terms energy: -125.944436 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -412.452745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.452745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.685922 (E_RNA) where: Base-Base interactions energy: -300.587 where: short stacking energy: -107.297 Base-Backbone interact. energy: 1.463 local terms energy: -114.561789 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -541.895327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.895327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.032990 (E_RNA) where: Base-Base interactions energy: -383.169 where: short stacking energy: -147.542 Base-Backbone interact. energy: -0.002 local terms energy: -159.258569 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -532.015623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.015623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.509208 (E_RNA) where: Base-Base interactions energy: -367.601 where: short stacking energy: -146.230 Base-Backbone interact. energy: -0.175 local terms energy: -166.543710 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -523.863143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.863143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.375427 (E_RNA) where: Base-Base interactions energy: -375.810 where: short stacking energy: -149.444 Base-Backbone interact. energy: -0.004 local terms energy: -148.560713 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -45.029 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: 286 Temperature: 1.050000 Total energy: -523.749423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.749423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.825825 (E_RNA) where: Base-Base interactions energy: -378.274 where: short stacking energy: -147.101 Base-Backbone interact. energy: -0.003 local terms energy: -145.548896 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -502.738272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.738272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.952262 (E_RNA) where: Base-Base interactions energy: -354.103 where: short stacking energy: -133.530 Base-Backbone interact. energy: -0.011 local terms energy: -148.838609 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -45.495 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: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -488.467627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.467627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.703900 (E_RNA) where: Base-Base interactions energy: -343.264 where: short stacking energy: -128.302 Base-Backbone interact. energy: 0.268 local terms energy: -147.095774 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -501.171283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.171283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.638889 (E_RNA) where: Base-Base interactions energy: -351.441 where: short stacking energy: -135.654 Base-Backbone interact. energy: -0.636 local terms energy: -149.561923 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -48.180 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: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -471.416370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.416370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.121201 (E_RNA) where: Base-Base interactions energy: -334.609 where: short stacking energy: -117.561 Base-Backbone interact. energy: -0.048 local terms energy: -137.464507 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -427.168430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.168430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.852162 (E_RNA) where: Base-Base interactions energy: -315.705 where: short stacking energy: -116.543 Base-Backbone interact. energy: 1.821 local terms energy: -114.969064 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -32.535 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -463.504979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.504979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.067515 (E_RNA) where: Base-Base interactions energy: -326.081 where: short stacking energy: -121.174 Base-Backbone interact. energy: -0.076 local terms energy: -137.910324 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -42.801 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: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -542.350443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.350443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.530267 (E_RNA) where: Base-Base interactions energy: -381.292 where: short stacking energy: -152.315 Base-Backbone interact. energy: -0.001 local terms energy: -161.705574 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -538.611460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.611460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.915317 (E_RNA) where: Base-Base interactions energy: -382.983 where: short stacking energy: -152.277 Base-Backbone interact. energy: 0.005 local terms energy: -155.936724 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -50.304 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: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -524.777147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.777147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.144713 (E_RNA) where: Base-Base interactions energy: -368.800 where: short stacking energy: -142.714 Base-Backbone interact. energy: -0.078 local terms energy: -156.267062 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -44.852 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -516.843666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.843666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.036000 (E_RNA) where: Base-Base interactions energy: -361.832 where: short stacking energy: -143.449 Base-Backbone interact. energy: -0.032 local terms energy: -155.172006 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -46.990 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: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -512.803826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.803826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.205335 (E_RNA) where: Base-Base interactions energy: -362.111 where: short stacking energy: -144.770 Base-Backbone interact. energy: -0.001 local terms energy: -151.093977 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -496.501445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.501445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.611235 (E_RNA) where: Base-Base interactions energy: -358.797 where: short stacking energy: -134.345 Base-Backbone interact. energy: -0.011 local terms energy: -137.802536 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -43.632 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: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -474.579617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.579617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.104922 (E_RNA) where: Base-Base interactions energy: -349.836 where: short stacking energy: -132.042 Base-Backbone interact. energy: -0.002 local terms energy: -125.431346 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -10.410 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -42.881 Dist. restrs. and SS energy: 0.525 (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: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -490.800087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.800087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.940384 (E_RNA) where: Base-Base interactions energy: -354.005 where: short stacking energy: -136.002 Base-Backbone interact. energy: -0.003 local terms energy: -138.136571 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -421.932112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.932112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.991922 (E_RNA) where: Base-Base interactions energy: -301.255 where: short stacking energy: -109.876 Base-Backbone interact. energy: 1.942 local terms energy: -123.679105 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -461.143356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.143356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.794569 (E_RNA) where: Base-Base interactions energy: -324.168 where: short stacking energy: -118.299 Base-Backbone interact. energy: -0.878 local terms energy: -136.748647 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -38.924 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: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -542.454772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.454772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.749990 (E_RNA) where: Base-Base interactions energy: -380.356 where: short stacking energy: -151.713 Base-Backbone interact. energy: -0.124 local terms energy: -162.270646 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -47.068 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: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -534.370445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.370445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.600648 (E_RNA) where: Base-Base interactions energy: -377.825 where: short stacking energy: -151.217 Base-Backbone interact. energy: -0.008 local terms energy: -156.976843 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -531.466876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.466876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.707094 (E_RNA) where: Base-Base interactions energy: -370.805 where: short stacking energy: -146.136 Base-Backbone interact. energy: -0.107 local terms energy: -160.794271 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -529.389116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.389116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.212002 (E_RNA) where: Base-Base interactions energy: -366.806 where: short stacking energy: -140.198 Base-Backbone interact. energy: -0.001 local terms energy: -163.404513 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -520.760605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.760605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.154749 (E_RNA) where: Base-Base interactions energy: -364.490 where: short stacking energy: -147.618 Base-Backbone interact. energy: -0.002 local terms energy: -157.219936 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -498.953990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.953990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.170748 (E_RNA) where: Base-Base interactions energy: -353.828 where: short stacking energy: -135.798 Base-Backbone interact. energy: -0.001 local terms energy: -145.342278 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -507.426399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.426399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.127088 (E_RNA) where: Base-Base interactions energy: -360.366 where: short stacking energy: -147.875 Base-Backbone interact. energy: -0.099 local terms energy: -147.661790 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -48.324 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: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -469.759957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.759957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.107323 (E_RNA) where: Base-Base interactions energy: -340.284 where: short stacking energy: -124.609 Base-Backbone interact. energy: -0.008 local terms energy: -129.948697 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -473.173511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.173511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.367512 (E_RNA) where: Base-Base interactions energy: -350.268 where: short stacking energy: -133.475 Base-Backbone interact. energy: -0.426 local terms energy: -123.064721 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: 0.194 (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: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -411.664417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.664417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.715567 (E_RNA) where: Base-Base interactions energy: -300.553 where: short stacking energy: -112.462 Base-Backbone interact. energy: 2.600 local terms energy: -114.762799 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -28.596 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: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -541.466297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.466297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.682818 (E_RNA) where: Base-Base interactions energy: -377.617 where: short stacking energy: -147.536 Base-Backbone interact. energy: -0.003 local terms energy: -165.730633 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -532.088235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.088235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.419166 (E_RNA) where: Base-Base interactions energy: -375.562 where: short stacking energy: -150.581 Base-Backbone interact. energy: -0.001 local terms energy: -156.856742 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -526.101898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.101898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.431167 (E_RNA) where: Base-Base interactions energy: -369.634 where: short stacking energy: -145.452 Base-Backbone interact. energy: -0.003 local terms energy: -156.793353 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -522.555482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.555482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.875207 (E_RNA) where: Base-Base interactions energy: -362.930 where: short stacking energy: -148.320 Base-Backbone interact. energy: -0.037 local terms energy: -159.907752 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -51.487 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: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -513.450306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.450306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.177390 (E_RNA) where: Base-Base interactions energy: -353.205 where: short stacking energy: -141.296 Base-Backbone interact. energy: -0.004 local terms energy: -161.338342 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -515.138531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.138531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.584165 (E_RNA) where: Base-Base interactions energy: -357.752 where: short stacking energy: -134.769 Base-Backbone interact. energy: -0.001 local terms energy: -157.831038 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -46.115 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: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -486.393679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.393679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.565089 (E_RNA) where: Base-Base interactions energy: -347.840 where: short stacking energy: -136.335 Base-Backbone interact. energy: -0.342 local terms energy: -138.534375 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -494.672450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.672450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.262395 (E_RNA) where: Base-Base interactions energy: -352.682 where: short stacking energy: -133.356 Base-Backbone interact. energy: -0.015 local terms energy: -142.564457 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -43.201 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: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -476.907296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.907296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.298595 (E_RNA) where: Base-Base interactions energy: -341.734 where: short stacking energy: -130.321 Base-Backbone interact. energy: -0.015 local terms energy: -135.548828 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -396.873019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.873019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.103097 (E_RNA) where: Base-Base interactions energy: -283.651 where: short stacking energy: -87.121 Base-Backbone interact. energy: 1.749 local terms energy: -119.423738 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -549.250631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.250631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.389745 (E_RNA) where: Base-Base interactions energy: -386.487 where: short stacking energy: -154.453 Base-Backbone interact. energy: -0.001 local terms energy: -162.902137 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -543.660128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.660128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.491367 (E_RNA) where: Base-Base interactions energy: -381.243 where: short stacking energy: -153.599 Base-Backbone interact. energy: -0.028 local terms energy: -163.241316 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -528.654762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.654762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.133326 (E_RNA) where: Base-Base interactions energy: -364.933 where: short stacking energy: -141.359 Base-Backbone interact. energy: -0.023 local terms energy: -164.681798 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -528.231976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.231976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.568543 (E_RNA) where: Base-Base interactions energy: -369.556 where: short stacking energy: -140.615 Base-Backbone interact. energy: -0.021 local terms energy: -158.991411 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -516.749270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.749270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.241160 (E_RNA) where: Base-Base interactions energy: -371.580 where: short stacking energy: -146.144 Base-Backbone interact. energy: -0.005 local terms energy: -145.656815 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -500.760086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.760086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.028087 (E_RNA) where: Base-Base interactions energy: -349.854 where: short stacking energy: -137.701 Base-Backbone interact. energy: -0.007 local terms energy: -151.166664 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -47.346 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: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -496.018534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.018534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.405949 (E_RNA) where: Base-Base interactions energy: -341.121 where: short stacking energy: -134.252 Base-Backbone interact. energy: -0.012 local terms energy: -155.272759 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -44.336 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: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -486.899185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.899185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.225816 (E_RNA) where: Base-Base interactions energy: -345.355 where: short stacking energy: -133.821 Base-Backbone interact. energy: -0.001 local terms energy: -141.989695 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -467.439824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.439824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.761237 (E_RNA) where: Base-Base interactions energy: -324.166 where: short stacking energy: -113.551 Base-Backbone interact. energy: -0.430 local terms energy: -143.348318 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -427.578953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.578953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.309429 (E_RNA) where: Base-Base interactions energy: -312.212 where: short stacking energy: -109.840 Base-Backbone interact. energy: -0.128 local terms energy: -119.476944 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.508 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -561.218334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.218334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.285743 (E_RNA) where: Base-Base interactions energy: -394.168 where: short stacking energy: -158.458 Base-Backbone interact. energy: -0.003 local terms energy: -167.114744 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -530.437849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.437849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.663203 (E_RNA) where: Base-Base interactions energy: -374.155 where: short stacking energy: -152.319 Base-Backbone interact. energy: -0.003 local terms energy: -156.505211 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -528.748908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.748908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.962066 (E_RNA) where: Base-Base interactions energy: -374.309 where: short stacking energy: -142.027 Base-Backbone interact. energy: -0.004 local terms energy: -154.648852 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -45.296 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: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -521.324317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.324317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.630149 (E_RNA) where: Base-Base interactions energy: -363.274 where: short stacking energy: -140.928 Base-Backbone interact. energy: -0.083 local terms energy: -158.554499 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -515.834093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.834093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.905723 (E_RNA) where: Base-Base interactions energy: -363.809 where: short stacking energy: -136.615 Base-Backbone interact. energy: -0.033 local terms energy: -152.064126 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -47.285 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: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -513.663268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.663268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.071466 (E_RNA) where: Base-Base interactions energy: -362.100 where: short stacking energy: -140.500 Base-Backbone interact. energy: -0.008 local terms energy: -151.964250 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -45.153 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: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -493.093874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.093874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.400002 (E_RNA) where: Base-Base interactions energy: -344.142 where: short stacking energy: -134.004 Base-Backbone interact. energy: -0.253 local terms energy: -149.005020 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -44.698 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: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -478.143311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.143311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.135534 (E_RNA) where: Base-Base interactions energy: -342.015 where: short stacking energy: -129.927 Base-Backbone interact. energy: -0.002 local terms energy: -141.854814 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -44.214 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.737 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -479.806706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.806706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.137017 (E_RNA) where: Base-Base interactions energy: -341.338 where: short stacking energy: -130.803 Base-Backbone interact. energy: -0.448 local terms energy: -138.350522 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -43.083 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -421.472463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.472463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.792414 (E_RNA) where: Base-Base interactions energy: -315.705 where: short stacking energy: -117.749 Base-Backbone interact. energy: -0.106 local terms energy: -107.981178 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -35.370 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -551.453692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.453692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.677643 (E_RNA) where: Base-Base interactions energy: -381.938 where: short stacking energy: -151.932 Base-Backbone interact. energy: -0.010 local terms energy: -169.729724 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -52.840 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -530.275412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.275412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.661583 (E_RNA) where: Base-Base interactions energy: -369.316 where: short stacking energy: -144.131 Base-Backbone interact. energy: 1.423 local terms energy: -162.768768 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -50.924 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: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -523.433813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.433813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.759663 (E_RNA) where: Base-Base interactions energy: -375.651 where: short stacking energy: -141.934 Base-Backbone interact. energy: -0.011 local terms energy: -148.097387 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -516.857074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.857074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.059699 (E_RNA) where: Base-Base interactions energy: -371.174 where: short stacking energy: -140.348 Base-Backbone interact. energy: -0.001 local terms energy: -146.510966 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -508.591902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.591902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.799542 (E_RNA) where: Base-Base interactions energy: -360.012 where: short stacking energy: -138.461 Base-Backbone interact. energy: -0.156 local terms energy: -148.632145 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -514.957186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.957186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.358696 (E_RNA) where: Base-Base interactions energy: -360.812 where: short stacking energy: -137.348 Base-Backbone interact. energy: -0.013 local terms energy: -154.534374 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -47.064 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: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -486.032187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.032187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.666138 (E_RNA) where: Base-Base interactions energy: -353.916 where: short stacking energy: -135.956 Base-Backbone interact. energy: -0.007 local terms energy: -133.398485 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -481.888431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.888431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.377052 (E_RNA) where: Base-Base interactions energy: -341.981 where: short stacking energy: -123.954 Base-Backbone interact. energy: -0.004 local terms energy: -141.337237 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -464.157258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.157258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.762617 (E_RNA) where: Base-Base interactions energy: -333.383 where: short stacking energy: -127.289 Base-Backbone interact. energy: -0.036 local terms energy: -133.798697 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.456 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -413.159610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.159610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.767738 (E_RNA) where: Base-Base interactions energy: -293.722 where: short stacking energy: -111.434 Base-Backbone interact. energy: -0.003 local terms energy: -122.042110 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -540.954508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.954508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.529148 (E_RNA) where: Base-Base interactions energy: -375.210 where: short stacking energy: -149.269 Base-Backbone interact. energy: -0.004 local terms energy: -166.315973 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -47.988 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: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -536.490750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.490750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.033077 (E_RNA) where: Base-Base interactions energy: -371.483 where: short stacking energy: -153.282 Base-Backbone interact. energy: -0.041 local terms energy: -168.367841 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.859 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -525.145713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.145713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.611209 (E_RNA) where: Base-Base interactions energy: -372.640 where: short stacking energy: -148.702 Base-Backbone interact. energy: -0.018 local terms energy: -152.953397 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -510.198421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.198421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.524400 (E_RNA) where: Base-Base interactions energy: -354.518 where: short stacking energy: -139.472 Base-Backbone interact. energy: -0.003 local terms energy: -156.714388 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -511.390726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.390726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.759924 (E_RNA) where: Base-Base interactions energy: -362.985 where: short stacking energy: -140.771 Base-Backbone interact. energy: -0.012 local terms energy: -148.763126 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -517.059755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.059755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.609111 (E_RNA) where: Base-Base interactions energy: -369.680 where: short stacking energy: -147.214 Base-Backbone interact. energy: -0.319 local terms energy: -147.609918 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -483.541422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.541422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.956903 (E_RNA) where: Base-Base interactions energy: -354.164 where: short stacking energy: -137.322 Base-Backbone interact. energy: 0.730 local terms energy: -130.522474 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -42.044 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: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -482.862329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.862329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.245286 (E_RNA) where: Base-Base interactions energy: -345.499 where: short stacking energy: -130.445 Base-Backbone interact. energy: -0.033 local terms energy: -137.713463 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -504.994723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.994723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.614908 (E_RNA) where: Base-Base interactions energy: -359.188 where: short stacking energy: -135.081 Base-Backbone interact. energy: -0.004 local terms energy: -146.542830 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -466.934090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.934090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.588885 (E_RNA) where: Base-Base interactions energy: -338.830 where: short stacking energy: -128.391 Base-Backbone interact. energy: -0.006 local terms energy: -128.752881 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -41.981 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: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -540.294772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.294772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.536918 (E_RNA) where: Base-Base interactions energy: -375.415 where: short stacking energy: -149.569 Base-Backbone interact. energy: -0.004 local terms energy: -165.117659 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -541.056354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.056354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.424414 (E_RNA) where: Base-Base interactions energy: -374.782 where: short stacking energy: -147.510 Base-Backbone interact. energy: -0.010 local terms energy: -166.632222 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -48.782 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: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -534.002381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.002381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.627572 (E_RNA) where: Base-Base interactions energy: -369.610 where: short stacking energy: -140.078 Base-Backbone interact. energy: -0.002 local terms energy: -165.016020 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -49.725 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: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -520.329608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.329608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.698306 (E_RNA) where: Base-Base interactions energy: -369.936 where: short stacking energy: -148.941 Base-Backbone interact. energy: -0.026 local terms energy: -150.850111 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -508.940024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.940024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.252385 (E_RNA) where: Base-Base interactions energy: -355.623 where: short stacking energy: -130.387 Base-Backbone interact. energy: 0.711 local terms energy: -154.340252 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -47.375 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: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -500.331951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.331951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.763269 (E_RNA) where: Base-Base interactions energy: -350.373 where: short stacking energy: -138.370 Base-Backbone interact. energy: -0.085 local terms energy: -150.305623 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -485.126269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.126269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.340055 (E_RNA) where: Base-Base interactions energy: -339.641 where: short stacking energy: -130.480 Base-Backbone interact. energy: -0.053 local terms energy: -145.646637 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -477.779062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.779062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.596130 (E_RNA) where: Base-Base interactions energy: -339.996 where: short stacking energy: -124.738 Base-Backbone interact. energy: -0.012 local terms energy: -138.587981 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -40.388 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: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -495.766287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.766287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.839605 (E_RNA) where: Base-Base interactions energy: -366.986 where: short stacking energy: -142.314 Base-Backbone interact. energy: -0.096 local terms energy: -128.757517 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -480.659945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.659945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.395634 (E_RNA) where: Base-Base interactions energy: -335.562 where: short stacking energy: -127.612 Base-Backbone interact. energy: -0.025 local terms energy: -145.808162 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -550.673152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.673152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.970394 (E_RNA) where: Base-Base interactions energy: -383.879 where: short stacking energy: -151.842 Base-Backbone interact. energy: 0.143 local terms energy: -167.234625 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -48.728 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: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -532.062890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.062890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.382147 (E_RNA) where: Base-Base interactions energy: -378.013 where: short stacking energy: -150.234 Base-Backbone interact. energy: 0.114 local terms energy: -154.483456 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -47.163 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: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -542.086686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.086686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.513786 (E_RNA) where: Base-Base interactions energy: -377.639 where: short stacking energy: -152.094 Base-Backbone interact. energy: -0.001 local terms energy: -164.873335 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -49.439 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: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -515.680797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.680797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.919132 (E_RNA) where: Base-Base interactions energy: -353.205 where: short stacking energy: -137.693 Base-Backbone interact. energy: -0.623 local terms energy: -162.776414 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -505.865928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.865928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.760768 (E_RNA) where: Base-Base interactions energy: -351.501 where: short stacking energy: -140.253 Base-Backbone interact. energy: -0.014 local terms energy: -155.245869 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -515.999856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.999856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.370272 (E_RNA) where: Base-Base interactions energy: -361.083 where: short stacking energy: -147.645 Base-Backbone interact. energy: 0.944 local terms energy: -156.231201 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -49.217 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: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -489.184979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.184979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.073282 (E_RNA) where: Base-Base interactions energy: -350.319 where: short stacking energy: -146.035 Base-Backbone interact. energy: -0.186 local terms energy: -139.568277 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -43.780 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -476.171690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.171690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.304910 (E_RNA) where: Base-Base interactions energy: -350.652 where: short stacking energy: -132.732 Base-Backbone interact. energy: -0.011 local terms energy: -125.642197 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -43.377 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -466.836027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.836027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.194397 (E_RNA) where: Base-Base interactions energy: -338.608 where: short stacking energy: -124.153 Base-Backbone interact. energy: -0.045 local terms energy: -128.541244 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -455.967737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.967737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.274765 (E_RNA) where: Base-Base interactions energy: -321.510 where: short stacking energy: -119.818 Base-Backbone interact. energy: 0.496 local terms energy: -139.706035 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.445 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -542.733753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.733753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.820513 (E_RNA) where: Base-Base interactions energy: -378.064 where: short stacking energy: -144.108 Base-Backbone interact. energy: -0.365 local terms energy: -164.391074 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -47.437 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: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -537.759883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.759883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.170246 (E_RNA) where: Base-Base interactions energy: -376.325 where: short stacking energy: -145.838 Base-Backbone interact. energy: -0.000 local terms energy: -161.845102 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -527.642338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.642338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.254567 (E_RNA) where: Base-Base interactions energy: -378.130 where: short stacking energy: -148.127 Base-Backbone interact. energy: -0.004 local terms energy: -150.120559 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -516.297747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.297747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.484642 (E_RNA) where: Base-Base interactions energy: -364.250 where: short stacking energy: -144.513 Base-Backbone interact. energy: -0.014 local terms energy: -152.220687 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -516.126126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.126126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.115545 (E_RNA) where: Base-Base interactions energy: -359.865 where: short stacking energy: -143.455 Base-Backbone interact. energy: -0.034 local terms energy: -157.216520 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -507.433196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.433196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.875058 (E_RNA) where: Base-Base interactions energy: -356.065 where: short stacking energy: -139.082 Base-Backbone interact. energy: -0.006 local terms energy: -151.803980 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -478.474957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.474957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.182581 (E_RNA) where: Base-Base interactions energy: -341.584 where: short stacking energy: -129.538 Base-Backbone interact. energy: -0.002 local terms energy: -137.814708 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -487.167829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.167829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.404728 (E_RNA) where: Base-Base interactions energy: -346.086 where: short stacking energy: -131.138 Base-Backbone interact. energy: -0.001 local terms energy: -141.317837 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -44.540 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -469.331620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.331620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.142429 (E_RNA) where: Base-Base interactions energy: -334.163 where: short stacking energy: -135.989 Base-Backbone interact. energy: -0.008 local terms energy: -135.970849 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -446.593934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.593934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.045441 (E_RNA) where: Base-Base interactions energy: -313.736 where: short stacking energy: -116.077 Base-Backbone interact. energy: -0.033 local terms energy: -135.331693 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -543.362412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.362412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.734338 (E_RNA) where: Base-Base interactions energy: -381.796 where: short stacking energy: -151.898 Base-Backbone interact. energy: -0.053 local terms energy: -162.109782 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -534.847344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.847344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.100082 (E_RNA) where: Base-Base interactions energy: -375.188 where: short stacking energy: -146.442 Base-Backbone interact. energy: -0.007 local terms energy: -159.905571 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -49.304 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: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -537.516756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.516756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.633951 (E_RNA) where: Base-Base interactions energy: -376.575 where: short stacking energy: -145.540 Base-Backbone interact. energy: -0.002 local terms energy: -161.056790 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -517.728332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.728332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.786053 (E_RNA) where: Base-Base interactions energy: -363.096 where: short stacking energy: -133.379 Base-Backbone interact. energy: -0.005 local terms energy: -154.685226 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -44.070 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: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -510.063837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.063837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.387440 (E_RNA) where: Base-Base interactions energy: -361.586 where: short stacking energy: -143.448 Base-Backbone interact. energy: -0.005 local terms energy: -148.796063 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -46.965 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: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -500.226067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.226067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.479942 (E_RNA) where: Base-Base interactions energy: -354.743 where: short stacking energy: -135.470 Base-Backbone interact. energy: -0.004 local terms energy: -145.732699 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -44.570 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: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -483.200912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.200912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.333334 (E_RNA) where: Base-Base interactions energy: -346.828 where: short stacking energy: -132.918 Base-Backbone interact. energy: -0.151 local terms energy: -137.354543 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -46.776 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: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -495.669291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.669291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.054053 (E_RNA) where: Base-Base interactions energy: -356.056 where: short stacking energy: -134.504 Base-Backbone interact. energy: -0.072 local terms energy: -139.926518 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -46.373 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: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -491.948912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.948912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.104379 (E_RNA) where: Base-Base interactions energy: -353.888 where: short stacking energy: -135.115 Base-Backbone interact. energy: -0.008 local terms energy: -138.208187 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -466.272288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.272288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.993403 (E_RNA) where: Base-Base interactions energy: -332.794 where: short stacking energy: -133.484 Base-Backbone interact. energy: -0.053 local terms energy: -135.257384 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -44.998 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -550.541724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.541724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.301290 (E_RNA) where: Base-Base interactions energy: -385.413 where: short stacking energy: -158.259 Base-Backbone interact. energy: 0.074 local terms energy: -165.963080 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -51.119 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: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -537.278820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.278820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.442540 (E_RNA) where: Base-Base interactions energy: -378.983 where: short stacking energy: -144.241 Base-Backbone interact. energy: -0.003 local terms energy: -158.455997 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -527.728917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.728917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.280091 (E_RNA) where: Base-Base interactions energy: -366.971 where: short stacking energy: -147.491 Base-Backbone interact. energy: -0.006 local terms energy: -162.286506 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -527.007980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.007980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.618233 (E_RNA) where: Base-Base interactions energy: -366.572 where: short stacking energy: -142.902 Base-Backbone interact. energy: -0.001 local terms energy: -161.146261 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -513.875703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.875703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.144788 (E_RNA) where: Base-Base interactions energy: -360.597 where: short stacking energy: -140.980 Base-Backbone interact. energy: -0.007 local terms energy: -153.540323 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -505.115950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.115950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.373835 (E_RNA) where: Base-Base interactions energy: -355.670 where: short stacking energy: -136.059 Base-Backbone interact. energy: -0.022 local terms energy: -150.033711 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -496.426155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.426155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.296698 (E_RNA) where: Base-Base interactions energy: -354.927 where: short stacking energy: -140.608 Base-Backbone interact. energy: 0.110 local terms energy: -142.479067 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -45.460 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: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -464.633969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.633969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.929302 (E_RNA) where: Base-Base interactions energy: -330.479 where: short stacking energy: -126.343 Base-Backbone interact. energy: -0.005 local terms energy: -135.445505 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -483.355082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.355082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.543415 (E_RNA) where: Base-Base interactions energy: -343.123 where: short stacking energy: -136.109 Base-Backbone interact. energy: -0.184 local terms energy: -140.236376 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -473.563434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.563434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.854876 (E_RNA) where: Base-Base interactions energy: -332.662 where: short stacking energy: -135.560 Base-Backbone interact. energy: -0.018 local terms energy: -141.174478 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -49.161 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: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -544.144141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.144141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.304306 (E_RNA) where: Base-Base interactions energy: -380.949 where: short stacking energy: -151.272 Base-Backbone interact. energy: -0.017 local terms energy: -163.338370 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -47.445 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: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -527.152723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.152723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.463516 (E_RNA) where: Base-Base interactions energy: -366.075 where: short stacking energy: -140.891 Base-Backbone interact. energy: -0.012 local terms energy: -161.542648 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -534.520205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.520205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.655719 (E_RNA) where: Base-Base interactions energy: -376.445 where: short stacking energy: -148.812 Base-Backbone interact. energy: -0.004 local terms energy: -158.206878 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -531.216391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.216391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.426132 (E_RNA) where: Base-Base interactions energy: -368.054 where: short stacking energy: -141.859 Base-Backbone interact. energy: -0.003 local terms energy: -163.681359 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -520.591038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.591038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.138313 (E_RNA) where: Base-Base interactions energy: -368.176 where: short stacking energy: -144.848 Base-Backbone interact. energy: -0.008 local terms energy: -152.954749 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -498.675220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.675220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.874074 (E_RNA) where: Base-Base interactions energy: -360.660 where: short stacking energy: -139.136 Base-Backbone interact. energy: 0.273 local terms energy: -138.486470 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -45.872 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: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -494.472696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.472696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.641418 (E_RNA) where: Base-Base interactions energy: -353.992 where: short stacking energy: -129.419 Base-Backbone interact. energy: 0.296 local terms energy: -147.675622 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.730 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -471.368306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.368306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.675745 (E_RNA) where: Base-Base interactions energy: -332.090 where: short stacking energy: -121.484 Base-Backbone interact. energy: -0.103 local terms energy: -139.481980 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -40.142 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: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -458.510109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.510109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.788595 (E_RNA) where: Base-Base interactions energy: -327.543 where: short stacking energy: -115.464 Base-Backbone interact. energy: -0.010 local terms energy: -131.301853 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -462.496178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.496178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.015972 (E_RNA) where: Base-Base interactions energy: -333.819 where: short stacking energy: -123.184 Base-Backbone interact. energy: 1.177 local terms energy: -130.373633 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -41.398 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: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -552.006349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.006349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.074393 (E_RNA) where: Base-Base interactions energy: -388.229 where: short stacking energy: -155.435 Base-Backbone interact. energy: -0.042 local terms energy: -163.804316 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -50.338 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: 300 Temperature: 0.950000 Total energy: -538.111287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.111287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.370410 (E_RNA) where: Base-Base interactions energy: -377.195 where: short stacking energy: -148.324 Base-Backbone interact. energy: 0.701 local terms energy: -161.876306 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -536.332245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.332245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.726680 (E_RNA) where: Base-Base interactions energy: -372.893 where: short stacking energy: -144.139 Base-Backbone interact. energy: -0.001 local terms energy: -163.833299 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -47.087 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: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -514.315769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.315769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.095944 (E_RNA) where: Base-Base interactions energy: -361.048 where: short stacking energy: -136.950 Base-Backbone interact. energy: -0.001 local terms energy: -154.047238 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -505.766511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.766511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.064803 (E_RNA) where: Base-Base interactions energy: -364.139 where: short stacking energy: -144.861 Base-Backbone interact. energy: -0.013 local terms energy: -141.944155 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -507.815192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.815192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.024071 (E_RNA) where: Base-Base interactions energy: -369.700 where: short stacking energy: -141.564 Base-Backbone interact. energy: -0.004 local terms energy: -138.319690 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -44.304 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: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -507.874647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.874647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.061786 (E_RNA) where: Base-Base interactions energy: -362.539 where: short stacking energy: -139.507 Base-Backbone interact. energy: -0.004 local terms energy: -145.519257 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -45.590 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: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -491.418731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.418731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.232447 (E_RNA) where: Base-Base interactions energy: -343.646 where: short stacking energy: -132.799 Base-Backbone interact. energy: 0.711 local terms energy: -149.297218 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -481.256582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.256582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.585457 (E_RNA) where: Base-Base interactions energy: -346.326 where: short stacking energy: -130.195 Base-Backbone interact. energy: -0.007 local terms energy: -136.935925 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -443.280644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.280644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.967318 (E_RNA) where: Base-Base interactions energy: -322.888 where: short stacking energy: -117.598 Base-Backbone interact. energy: -0.043 local terms energy: -121.035777 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -555.136137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.136137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.428199 (E_RNA) where: Base-Base interactions energy: -383.387 where: short stacking energy: -154.737 Base-Backbone interact. energy: -0.000 local terms energy: -172.040349 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -536.517754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.517754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.843879 (E_RNA) where: Base-Base interactions energy: -380.349 where: short stacking energy: -151.473 Base-Backbone interact. energy: -0.001 local terms energy: -156.953939 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -527.919695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.919695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.362289 (E_RNA) where: Base-Base interactions energy: -365.030 where: short stacking energy: -148.545 Base-Backbone interact. energy: -0.012 local terms energy: -163.320394 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -520.890573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.890573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.106938 (E_RNA) where: Base-Base interactions energy: -367.615 where: short stacking energy: -149.269 Base-Backbone interact. energy: -0.122 local terms energy: -153.370148 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -48.129 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: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -500.279810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.279810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.438113 (E_RNA) where: Base-Base interactions energy: -359.204 where: short stacking energy: -139.072 Base-Backbone interact. energy: -0.016 local terms energy: -141.218609 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -44.673 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: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -513.577781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.577781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.337564 (E_RNA) where: Base-Base interactions energy: -356.285 where: short stacking energy: -143.642 Base-Backbone interact. energy: -0.001 local terms energy: -158.051178 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -46.901 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: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -495.628341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.628341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.094813 (E_RNA) where: Base-Base interactions energy: -356.761 where: short stacking energy: -140.540 Base-Backbone interact. energy: -0.009 local terms energy: -139.602990 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -486.872510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.872510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.439671 (E_RNA) where: Base-Base interactions energy: -346.937 where: short stacking energy: -137.734 Base-Backbone interact. energy: -0.027 local terms energy: -141.038218 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -472.770916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.770916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.115727 (E_RNA) where: Base-Base interactions energy: -332.641 where: short stacking energy: -123.733 Base-Backbone interact. energy: -0.023 local terms energy: -140.452067 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -433.915738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.915738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.249885 (E_RNA) where: Base-Base interactions energy: -307.703 where: short stacking energy: -121.461 Base-Backbone interact. energy: -0.008 local terms energy: -127.538322 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -547.567802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.567802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.775812 (E_RNA) where: Base-Base interactions energy: -380.724 where: short stacking energy: -154.547 Base-Backbone interact. energy: -0.086 local terms energy: -166.965670 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -51.030 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: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -535.985075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.985075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.285080 (E_RNA) where: Base-Base interactions energy: -375.777 where: short stacking energy: -146.154 Base-Backbone interact. energy: -0.018 local terms energy: -160.489858 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -523.449653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.449653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.839114 (E_RNA) where: Base-Base interactions energy: -365.585 where: short stacking energy: -143.897 Base-Backbone interact. energy: 0.434 local terms energy: -160.730849 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.043 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -517.211060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.211060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.458239 (E_RNA) where: Base-Base interactions energy: -365.362 where: short stacking energy: -139.629 Base-Backbone interact. energy: 0.630 local terms energy: -152.726173 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -499.123134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.123134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.305283 (E_RNA) where: Base-Base interactions energy: -353.803 where: short stacking energy: -136.362 Base-Backbone interact. energy: -0.100 local terms energy: -145.402120 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -41.636 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: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -506.347183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.347183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.025123 (E_RNA) where: Base-Base interactions energy: -362.037 where: short stacking energy: -141.782 Base-Backbone interact. energy: -0.158 local terms energy: -144.830576 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -496.952893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.952893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.207956 (E_RNA) where: Base-Base interactions energy: -361.257 where: short stacking energy: -136.805 Base-Backbone interact. energy: -0.314 local terms energy: -137.906749 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: 0.255 (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: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -488.882312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.882312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.649454 (E_RNA) where: Base-Base interactions energy: -351.981 where: short stacking energy: -133.789 Base-Backbone interact. energy: -0.019 local terms energy: -137.700000 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -472.194144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.194144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.532022 (E_RNA) where: Base-Base interactions energy: -334.217 where: short stacking energy: -127.578 Base-Backbone interact. energy: -0.082 local terms energy: -138.260556 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -446.711542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.711542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.541890 (E_RNA) where: Base-Base interactions energy: -311.540 where: short stacking energy: -111.568 Base-Backbone interact. energy: -0.006 local terms energy: -135.995137 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -550.028608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.028608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.200686 (E_RNA) where: Base-Base interactions energy: -383.641 where: short stacking energy: -154.253 Base-Backbone interact. energy: -0.001 local terms energy: -167.376046 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -535.127729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.127729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.233750 (E_RNA) where: Base-Base interactions energy: -374.037 where: short stacking energy: -145.874 Base-Backbone interact. energy: -0.016 local terms energy: -161.450916 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -514.763069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.763069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.931503 (E_RNA) where: Base-Base interactions energy: -357.756 where: short stacking energy: -140.487 Base-Backbone interact. energy: -0.939 local terms energy: -156.236815 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -45.728 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: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -519.492664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.492664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.744372 (E_RNA) where: Base-Base interactions energy: -367.280 where: short stacking energy: -140.805 Base-Backbone interact. energy: -0.004 local terms energy: -152.460075 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -48.107 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: 303 Temperature: 1.100000 Total energy: -501.071840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.071840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.322842 (E_RNA) where: Base-Base interactions energy: -366.404 where: short stacking energy: -143.874 Base-Backbone interact. energy: -0.185 local terms energy: -135.063945 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -43.938 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -496.111225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.111225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.189966 (E_RNA) where: Base-Base interactions energy: -357.485 where: short stacking energy: -136.862 Base-Backbone interact. energy: -0.001 local terms energy: -138.704683 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -509.163592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.163592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.485417 (E_RNA) where: Base-Base interactions energy: -356.800 where: short stacking energy: -134.892 Base-Backbone interact. energy: -0.000 local terms energy: -152.685333 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -47.888 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: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -471.846610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.846610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.549939 (E_RNA) where: Base-Base interactions energy: -347.724 where: short stacking energy: -132.200 Base-Backbone interact. energy: -0.257 local terms energy: -124.755048 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -470.848010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.848010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.249176 (E_RNA) where: Base-Base interactions energy: -333.163 where: short stacking energy: -125.033 Base-Backbone interact. energy: -0.006 local terms energy: -138.080169 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -435.541408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.541408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.843224 (E_RNA) where: Base-Base interactions energy: -326.332 where: short stacking energy: -115.475 Base-Backbone interact. energy: 1.411 local terms energy: -110.922906 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -39.676 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: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -535.816762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.816762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.117535 (E_RNA) where: Base-Base interactions energy: -384.828 where: short stacking energy: -146.829 Base-Backbone interact. energy: 0.346 local terms energy: -151.918303 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -535.610185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.610185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.720765 (E_RNA) where: Base-Base interactions energy: -372.242 where: short stacking energy: -151.327 Base-Backbone interact. energy: -0.953 local terms energy: -165.571176 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -526.391625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.391625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.747576 (E_RNA) where: Base-Base interactions energy: -371.607 where: short stacking energy: -146.161 Base-Backbone interact. energy: -0.007 local terms energy: -155.132802 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -513.331759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.331759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.498092 (E_RNA) where: Base-Base interactions energy: -356.816 where: short stacking energy: -144.778 Base-Backbone interact. energy: -0.002 local terms energy: -156.680856 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -48.399 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: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -500.837946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.837946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.974436 (E_RNA) where: Base-Base interactions energy: -352.141 where: short stacking energy: -133.222 Base-Backbone interact. energy: -0.022 local terms energy: -148.968419 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -509.548416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.548416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.846700 (E_RNA) where: Base-Base interactions energy: -360.101 where: short stacking energy: -141.342 Base-Backbone interact. energy: -0.015 local terms energy: -150.060286 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -486.342740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.342740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.014983 (E_RNA) where: Base-Base interactions energy: -353.203 where: short stacking energy: -135.140 Base-Backbone interact. energy: -0.003 local terms energy: -133.809526 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -43.186 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -480.398885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.398885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.941622 (E_RNA) where: Base-Base interactions energy: -354.715 where: short stacking energy: -135.959 Base-Backbone interact. energy: 0.352 local terms energy: -126.578263 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -43.310 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -442.670701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.670701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.959212 (E_RNA) where: Base-Base interactions energy: -316.251 where: short stacking energy: -116.417 Base-Backbone interact. energy: -0.109 local terms energy: -126.599258 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -39.231 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: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -471.596006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.596006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.035269 (E_RNA) where: Base-Base interactions energy: -339.773 where: short stacking energy: -135.813 Base-Backbone interact. energy: -0.156 local terms energy: -133.011254 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -534.804250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.804250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.205450 (E_RNA) where: Base-Base interactions energy: -373.986 where: short stacking energy: -148.273 Base-Backbone interact. energy: 0.055 local terms energy: -161.648271 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -539.160373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.160373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.205776 (E_RNA) where: Base-Base interactions energy: -382.257 where: short stacking energy: -147.877 Base-Backbone interact. energy: -0.001 local terms energy: -156.947690 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -46.644 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: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -526.540140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.540140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.883137 (E_RNA) where: Base-Base interactions energy: -373.537 where: short stacking energy: -156.773 Base-Backbone interact. energy: -0.004 local terms energy: -153.342603 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -522.205149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.205149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.782994 (E_RNA) where: Base-Base interactions energy: -369.511 where: short stacking energy: -148.378 Base-Backbone interact. energy: -0.006 local terms energy: -153.265678 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -509.136426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.136426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.568676 (E_RNA) where: Base-Base interactions energy: -364.937 where: short stacking energy: -143.087 Base-Backbone interact. energy: -0.049 local terms energy: -145.769054 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -44.539 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -513.371792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.371792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.550278 (E_RNA) where: Base-Base interactions energy: -363.897 where: short stacking energy: -147.147 Base-Backbone interact. energy: -0.047 local terms energy: -149.606009 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -481.904852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.904852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.015611 (E_RNA) where: Base-Base interactions energy: -352.502 where: short stacking energy: -135.670 Base-Backbone interact. energy: -0.069 local terms energy: -129.444522 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -484.290973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.290973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.079643 (E_RNA) where: Base-Base interactions energy: -350.528 where: short stacking energy: -135.002 Base-Backbone interact. energy: -0.002 local terms energy: -135.550315 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -467.850414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.850414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.111940 (E_RNA) where: Base-Base interactions energy: -342.220 where: short stacking energy: -127.194 Base-Backbone interact. energy: -0.018 local terms energy: -125.874048 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -462.433713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.433713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.543732 (E_RNA) where: Base-Base interactions energy: -327.543 where: short stacking energy: -123.946 Base-Backbone interact. energy: -0.493 local terms energy: -135.507454 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -544.537251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.537251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.769208 (E_RNA) where: Base-Base interactions energy: -380.586 where: short stacking energy: -153.030 Base-Backbone interact. energy: -0.008 local terms energy: -164.964062 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -535.067997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.067997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.371557 (E_RNA) where: Base-Base interactions energy: -381.314 where: short stacking energy: -152.355 Base-Backbone interact. energy: -0.018 local terms energy: -154.038896 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -47.430 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: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -527.573950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.573950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.914797 (E_RNA) where: Base-Base interactions energy: -380.290 where: short stacking energy: -152.323 Base-Backbone interact. energy: -0.002 local terms energy: -147.622717 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -52.525 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -523.936902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.936902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.170004 (E_RNA) where: Base-Base interactions energy: -360.236 where: short stacking energy: -141.052 Base-Backbone interact. energy: 0.019 local terms energy: -163.952991 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -49.250 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: 306 Temperature: 1.100000 Total energy: -513.495212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.495212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.126059 (E_RNA) where: Base-Base interactions energy: -363.803 where: short stacking energy: -144.234 Base-Backbone interact. energy: -0.045 local terms energy: -150.277973 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -507.628154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.628154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.717815 (E_RNA) where: Base-Base interactions energy: -350.694 where: short stacking energy: -135.336 Base-Backbone interact. energy: -0.004 local terms energy: -157.020279 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -476.551265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.551265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.858199 (E_RNA) where: Base-Base interactions energy: -354.774 where: short stacking energy: -135.209 Base-Backbone interact. energy: -0.287 local terms energy: -121.796998 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -42.294 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: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -487.546219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.546219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.555929 (E_RNA) where: Base-Base interactions energy: -341.746 where: short stacking energy: -130.429 Base-Backbone interact. energy: -0.020 local terms energy: -146.789903 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -461.314940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.314940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.867999 (E_RNA) where: Base-Base interactions energy: -338.974 where: short stacking energy: -134.438 Base-Backbone interact. energy: -0.096 local terms energy: -122.797022 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -39.809 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: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -472.914122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.914122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.882468 (E_RNA) where: Base-Base interactions energy: -336.775 where: short stacking energy: -138.748 Base-Backbone interact. energy: -0.167 local terms energy: -138.495669 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -543.364162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.364162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.528072 (E_RNA) where: Base-Base interactions energy: -376.785 where: short stacking energy: -149.399 Base-Backbone interact. energy: -0.007 local terms energy: -166.772029 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -531.616525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.616525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.316771 (E_RNA) where: Base-Base interactions energy: -377.057 where: short stacking energy: -149.776 Base-Backbone interact. energy: -0.001 local terms energy: -155.258305 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -515.769612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.769612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.233746 (E_RNA) where: Base-Base interactions energy: -371.260 where: short stacking energy: -146.102 Base-Backbone interact. energy: -0.146 local terms energy: -144.827713 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -49.198 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: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -530.790738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.790738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.427970 (E_RNA) where: Base-Base interactions energy: -372.882 where: short stacking energy: -153.035 Base-Backbone interact. energy: -0.075 local terms energy: -158.470484 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -523.576143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.576143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.068012 (E_RNA) where: Base-Base interactions energy: -371.385 where: short stacking energy: -142.013 Base-Backbone interact. energy: -0.005 local terms energy: -152.945412 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -501.236120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.236120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.782726 (E_RNA) where: Base-Base interactions energy: -352.167 where: short stacking energy: -134.934 Base-Backbone interact. energy: -0.053 local terms energy: -149.562990 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -478.537680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.537680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.697931 (E_RNA) where: Base-Base interactions energy: -340.153 where: short stacking energy: -124.875 Base-Backbone interact. energy: -0.372 local terms energy: -138.173267 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -488.708110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.708110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.914997 (E_RNA) where: Base-Base interactions energy: -353.728 where: short stacking energy: -138.159 Base-Backbone interact. energy: -0.415 local terms energy: -134.771939 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -44.453 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -483.863016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.863016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.386844 (E_RNA) where: Base-Base interactions energy: -343.493 where: short stacking energy: -131.093 Base-Backbone interact. energy: -0.156 local terms energy: -140.817996 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -469.240241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.240241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.994228 (E_RNA) where: Base-Base interactions energy: -333.152 where: short stacking energy: -132.199 Base-Backbone interact. energy: -0.420 local terms energy: -136.421975 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -42.589 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: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -547.372221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.372221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.451109 (E_RNA) where: Base-Base interactions energy: -377.375 where: short stacking energy: -146.367 Base-Backbone interact. energy: -0.006 local terms energy: -170.070089 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -536.990693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.990693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.146955 (E_RNA) where: Base-Base interactions energy: -378.125 where: short stacking energy: -148.346 Base-Backbone interact. energy: -0.243 local terms energy: -158.902388 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -524.821277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.821277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.399840 (E_RNA) where: Base-Base interactions energy: -372.528 where: short stacking energy: -152.892 Base-Backbone interact. energy: -0.099 local terms energy: -152.772711 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -515.117702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.117702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.800774 (E_RNA) where: Base-Base interactions energy: -361.408 where: short stacking energy: -139.695 Base-Backbone interact. energy: -0.212 local terms energy: -154.180710 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -46.000 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: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -510.480829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.480829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.995648 (E_RNA) where: Base-Base interactions energy: -363.337 where: short stacking energy: -143.855 Base-Backbone interact. energy: -0.135 local terms energy: -147.523587 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -507.821441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.821441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.333202 (E_RNA) where: Base-Base interactions energy: -355.657 where: short stacking energy: -136.826 Base-Backbone interact. energy: -0.224 local terms energy: -152.452190 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -479.931265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.931265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.416309 (E_RNA) where: Base-Base interactions energy: -339.218 where: short stacking energy: -126.437 Base-Backbone interact. energy: -0.004 local terms energy: -141.194589 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -35.860 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: 308 Temperature: 1.250000 Total energy: -444.184722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.184722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.001527 (E_RNA) where: Base-Base interactions energy: -312.503 where: short stacking energy: -118.050 Base-Backbone interact. energy: -0.159 local terms energy: -133.339422 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -472.038101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.038101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.407276 (E_RNA) where: Base-Base interactions energy: -333.428 where: short stacking energy: -133.463 Base-Backbone interact. energy: -0.487 local terms energy: -139.493109 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -472.559841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.559841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.015461 (E_RNA) where: Base-Base interactions energy: -348.157 where: short stacking energy: -126.942 Base-Backbone interact. energy: -0.014 local terms energy: -127.252450 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.409 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -541.586364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.586364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.696466 (E_RNA) where: Base-Base interactions energy: -375.643 where: short stacking energy: -145.694 Base-Backbone interact. energy: -0.011 local terms energy: -166.042017 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -541.977357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.977357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.009550 (E_RNA) where: Base-Base interactions energy: -372.983 where: short stacking energy: -146.133 Base-Backbone interact. energy: -0.017 local terms energy: -169.009758 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -48.381 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: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -529.550047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.550047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.874375 (E_RNA) where: Base-Base interactions energy: -369.735 where: short stacking energy: -148.249 Base-Backbone interact. energy: -0.002 local terms energy: -160.137436 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -50.934 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: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -508.607491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.607491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.930514 (E_RNA) where: Base-Base interactions energy: -360.374 where: short stacking energy: -134.658 Base-Backbone interact. energy: -0.001 local terms energy: -148.555054 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -517.079294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.079294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.181628 (E_RNA) where: Base-Base interactions energy: -365.959 where: short stacking energy: -143.989 Base-Backbone interact. energy: -0.112 local terms energy: -151.111444 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -47.125 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: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -503.898715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.898715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.017255 (E_RNA) where: Base-Base interactions energy: -364.026 where: short stacking energy: -142.007 Base-Backbone interact. energy: -0.005 local terms energy: -139.985851 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -467.492608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.492608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.104682 (E_RNA) where: Base-Base interactions energy: -346.695 where: short stacking energy: -135.256 Base-Backbone interact. energy: -0.084 local terms energy: -121.326077 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -473.349271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.349271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.316852 (E_RNA) where: Base-Base interactions energy: -338.775 where: short stacking energy: -136.230 Base-Backbone interact. energy: -0.006 local terms energy: -135.536621 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -41.734 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: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -461.254242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.254242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.590030 (E_RNA) where: Base-Base interactions energy: -341.905 where: short stacking energy: -119.260 Base-Backbone interact. energy: -0.121 local terms energy: -119.564146 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -42.518 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: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -472.681789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.681789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.014840 (E_RNA) where: Base-Base interactions energy: -342.986 where: short stacking energy: -125.594 Base-Backbone interact. energy: -0.219 local terms energy: -130.951055 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -43.699 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -548.646935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.646935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.851914 (E_RNA) where: Base-Base interactions energy: -385.721 where: short stacking energy: -154.664 Base-Backbone interact. energy: -0.001 local terms energy: -163.129388 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -538.630346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.630346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.071657 (E_RNA) where: Base-Base interactions energy: -379.878 where: short stacking energy: -152.747 Base-Backbone interact. energy: -0.003 local terms energy: -159.190477 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -522.627713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.627713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.660922 (E_RNA) where: Base-Base interactions energy: -375.964 where: short stacking energy: -145.425 Base-Backbone interact. energy: -0.013 local terms energy: -146.683442 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -45.749 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: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -528.901206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.901206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.075327 (E_RNA) where: Base-Base interactions energy: -366.162 where: short stacking energy: -144.848 Base-Backbone interact. energy: -0.406 local terms energy: -162.915559 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -518.521173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.521173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.781763 (E_RNA) where: Base-Base interactions energy: -367.443 where: short stacking energy: -141.727 Base-Backbone interact. energy: -0.001 local terms energy: -151.338573 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -46.564 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: 310 Temperature: 1.150000 Total energy: -489.875375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.875375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.075810 (E_RNA) where: Base-Base interactions energy: -351.532 where: short stacking energy: -130.419 Base-Backbone interact. energy: -0.238 local terms energy: -138.305156 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -511.900602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.900602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.140490 (E_RNA) where: Base-Base interactions energy: -363.004 where: short stacking energy: -144.473 Base-Backbone interact. energy: 0.997 local terms energy: -150.906754 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -477.617665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.617665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.806857 (E_RNA) where: Base-Base interactions energy: -337.010 where: short stacking energy: -132.916 Base-Backbone interact. energy: -0.010 local terms energy: -140.786916 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -42.375 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: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -487.869361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.869361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.474286 (E_RNA) where: Base-Base interactions energy: -338.103 where: short stacking energy: -122.414 Base-Backbone interact. energy: -0.005 local terms energy: -150.915550 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -43.222 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -461.188017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.188017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.771739 (E_RNA) where: Base-Base interactions energy: -335.596 where: short stacking energy: -127.660 Base-Backbone interact. energy: -0.002 local terms energy: -126.173106 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -44.718 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: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -545.186521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.186521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.702546 (E_RNA) where: Base-Base interactions energy: -386.274 where: short stacking energy: -149.489 Base-Backbone interact. energy: -0.526 local terms energy: -158.903111 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -532.457418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.457418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.978441 (E_RNA) where: Base-Base interactions energy: -371.755 where: short stacking energy: -149.356 Base-Backbone interact. energy: -0.012 local terms energy: -161.212098 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -49.741 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: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -520.794649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.794649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.421505 (E_RNA) where: Base-Base interactions energy: -368.663 where: short stacking energy: -137.884 Base-Backbone interact. energy: -0.028 local terms energy: -153.008661 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -527.121891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.121891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.338813 (E_RNA) where: Base-Base interactions energy: -375.764 where: short stacking energy: -150.329 Base-Backbone interact. energy: -0.001 local terms energy: -151.574000 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -510.683961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.683961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.013374 (E_RNA) where: Base-Base interactions energy: -363.729 where: short stacking energy: -135.543 Base-Backbone interact. energy: -0.001 local terms energy: -147.283570 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -42.990 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: 311 Temperature: 1.150000 Total energy: -501.082570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.082570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.450185 (E_RNA) where: Base-Base interactions energy: -357.033 where: short stacking energy: -137.848 Base-Backbone interact. energy: -0.020 local terms energy: -144.397395 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -44.714 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: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -482.065000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.065000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.557965 (E_RNA) where: Base-Base interactions energy: -343.976 where: short stacking energy: -135.823 Base-Backbone interact. energy: -0.048 local terms energy: -138.533923 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -42.596 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: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -495.152317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.152317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.610432 (E_RNA) where: Base-Base interactions energy: -351.011 where: short stacking energy: -137.135 Base-Backbone interact. energy: -0.006 local terms energy: -144.593316 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -47.785 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: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -471.134420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.134420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.339013 (E_RNA) where: Base-Base interactions energy: -336.563 where: short stacking energy: -126.455 Base-Backbone interact. energy: -0.000 local terms energy: -134.775650 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -468.451887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.451887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.756388 (E_RNA) where: Base-Base interactions energy: -331.653 where: short stacking energy: -126.592 Base-Backbone interact. energy: -0.016 local terms energy: -137.087592 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -43.135 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: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -554.680966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.680966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.058887 (E_RNA) where: Base-Base interactions energy: -380.521 where: short stacking energy: -153.632 Base-Backbone interact. energy: -0.077 local terms energy: -174.546761 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -546.450071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.450071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.576538 (E_RNA) where: Base-Base interactions energy: -381.096 where: short stacking energy: -152.590 Base-Backbone interact. energy: 0.759 local terms energy: -166.239345 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -50.384 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: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -536.202178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.202178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.313135 (E_RNA) where: Base-Base interactions energy: -383.447 where: short stacking energy: -152.361 Base-Backbone interact. energy: -0.002 local terms energy: -153.583951 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -522.351826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.351826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.613198 (E_RNA) where: Base-Base interactions energy: -381.521 where: short stacking energy: -148.020 Base-Backbone interact. energy: -0.279 local terms energy: -140.812836 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -46.775 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: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -511.350600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.350600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.528035 (E_RNA) where: Base-Base interactions energy: -356.956 where: short stacking energy: -134.329 Base-Backbone interact. energy: -0.001 local terms energy: -154.570877 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -43.122 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: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -506.332960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.332960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.483703 (E_RNA) where: Base-Base interactions energy: -362.547 where: short stacking energy: -144.260 Base-Backbone interact. energy: 0.017 local terms energy: -143.953810 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -493.924390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.924390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.241332 (E_RNA) where: Base-Base interactions energy: -355.018 where: short stacking energy: -139.890 Base-Backbone interact. energy: 3.835 local terms energy: -143.182029 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -476.549688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.549688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.110944 (E_RNA) where: Base-Base interactions energy: -351.720 where: short stacking energy: -128.517 Base-Backbone interact. energy: -0.003 local terms energy: -125.388288 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -487.952759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.952759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.073661 (E_RNA) where: Base-Base interactions energy: -345.820 where: short stacking energy: -124.897 Base-Backbone interact. energy: -0.051 local terms energy: -142.202659 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -460.337048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.337048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.343929 (E_RNA) where: Base-Base interactions energy: -323.290 where: short stacking energy: -118.287 Base-Backbone interact. energy: -0.004 local terms energy: -138.049056 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -546.877699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.877699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.103915 (E_RNA) where: Base-Base interactions energy: -387.153 where: short stacking energy: -156.752 Base-Backbone interact. energy: -0.398 local terms energy: -159.553037 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -48.675 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: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -536.632273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.632273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.731494 (E_RNA) where: Base-Base interactions energy: -374.227 where: short stacking energy: -148.968 Base-Backbone interact. energy: -0.010 local terms energy: -162.494781 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -51.742 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: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -538.814081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.814081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.039006 (E_RNA) where: Base-Base interactions energy: -375.347 where: short stacking energy: -152.830 Base-Backbone interact. energy: -0.001 local terms energy: -163.691414 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -50.845 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: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -517.705059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.705059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.890035 (E_RNA) where: Base-Base interactions energy: -362.808 where: short stacking energy: -134.669 Base-Backbone interact. energy: -0.010 local terms energy: -155.071586 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -43.568 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: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -511.734028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.734028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.958451 (E_RNA) where: Base-Base interactions energy: -363.895 where: short stacking energy: -142.063 Base-Backbone interact. energy: -0.044 local terms energy: -148.019047 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -45.848 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: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -500.168887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.168887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.909806 (E_RNA) where: Base-Base interactions energy: -358.093 where: short stacking energy: -135.716 Base-Backbone interact. energy: -0.593 local terms energy: -142.449837 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -495.911165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.911165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.364559 (E_RNA) where: Base-Base interactions energy: -341.014 where: short stacking energy: -130.737 Base-Backbone interact. energy: -0.001 local terms energy: -155.349673 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -485.435892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.435892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.831278 (E_RNA) where: Base-Base interactions energy: -355.762 where: short stacking energy: -137.640 Base-Backbone interact. energy: -0.008 local terms energy: -130.062090 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -43.243 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: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -478.099173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.099173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.727280 (E_RNA) where: Base-Base interactions energy: -344.271 where: short stacking energy: -128.086 Base-Backbone interact. energy: -0.001 local terms energy: -134.469002 where: bonds (distance) C4'-P energy: -10.064 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -462.118941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.118941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.971306 (E_RNA) where: Base-Base interactions energy: -331.614 where: short stacking energy: -128.014 Base-Backbone interact. energy: -0.004 local terms energy: -131.353342 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -541.720072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.720072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.902868 (E_RNA) where: Base-Base interactions energy: -377.401 where: short stacking energy: -147.114 Base-Backbone interact. energy: -0.007 local terms energy: -165.172430 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -522.474679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.474679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.879416 (E_RNA) where: Base-Base interactions energy: -367.187 where: short stacking energy: -143.159 Base-Backbone interact. energy: -0.038 local terms energy: -155.654523 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -47.766 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: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -527.868367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.868367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.082033 (E_RNA) where: Base-Base interactions energy: -364.573 where: short stacking energy: -146.951 Base-Backbone interact. energy: 1.080 local terms energy: -164.588274 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -49.164 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: 314 Temperature: 1.050000 Total energy: -529.210608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.210608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.305882 (E_RNA) where: Base-Base interactions energy: -374.136 where: short stacking energy: -141.879 Base-Backbone interact. energy: -0.002 local terms energy: -155.167654 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -47.029 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: 314 Temperature: 1.100000 Total energy: -506.642190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.642190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.853575 (E_RNA) where: Base-Base interactions energy: -360.289 where: short stacking energy: -146.084 Base-Backbone interact. energy: -0.014 local terms energy: -146.550753 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -503.007648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.007648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.392879 (E_RNA) where: Base-Base interactions energy: -349.322 where: short stacking energy: -133.403 Base-Backbone interact. energy: -0.014 local terms energy: -154.056199 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -46.690 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: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -504.731114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.731114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.226406 (E_RNA) where: Base-Base interactions energy: -360.065 where: short stacking energy: -142.782 Base-Backbone interact. energy: 0.011 local terms energy: -145.171948 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -47.403 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: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -485.678235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.678235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.039358 (E_RNA) where: Base-Base interactions energy: -340.448 where: short stacking energy: -131.926 Base-Backbone interact. energy: -0.015 local terms energy: -145.576640 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -43.086 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -471.871859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.871859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.583667 (E_RNA) where: Base-Base interactions energy: -338.287 where: short stacking energy: -129.839 Base-Backbone interact. energy: -0.014 local terms energy: -134.534917 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -472.715020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.715020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.049723 (E_RNA) where: Base-Base interactions energy: -344.968 where: short stacking energy: -135.356 Base-Backbone interact. energy: -0.010 local terms energy: -128.694523 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -538.356154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.356154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.528082 (E_RNA) where: Base-Base interactions energy: -381.702 where: short stacking energy: -155.546 Base-Backbone interact. energy: -0.000 local terms energy: -157.699235 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -536.882731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.882731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.995896 (E_RNA) where: Base-Base interactions energy: -377.665 where: short stacking energy: -150.821 Base-Backbone interact. energy: -0.196 local terms energy: -159.134651 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -48.109 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: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -522.853209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.853209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.516794 (E_RNA) where: Base-Base interactions energy: -366.372 where: short stacking energy: -140.337 Base-Backbone interact. energy: -0.002 local terms energy: -157.287664 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -528.510866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.510866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.760964 (E_RNA) where: Base-Base interactions energy: -371.627 where: short stacking energy: -147.510 Base-Backbone interact. energy: -0.005 local terms energy: -157.129426 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -516.996208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.996208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.121663 (E_RNA) where: Base-Base interactions energy: -365.879 where: short stacking energy: -154.087 Base-Backbone interact. energy: -0.003 local terms energy: -152.239463 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -504.132644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.132644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.790767 (E_RNA) where: Base-Base interactions energy: -358.770 where: short stacking energy: -146.639 Base-Backbone interact. energy: 0.396 local terms energy: -146.416729 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -47.391 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: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -492.936371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.936371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.080069 (E_RNA) where: Base-Base interactions energy: -351.815 where: short stacking energy: -135.203 Base-Backbone interact. energy: 0.093 local terms energy: -142.357908 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -494.588016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.588016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.261969 (E_RNA) where: Base-Base interactions energy: -351.902 where: short stacking energy: -139.829 Base-Backbone interact. energy: -0.015 local terms energy: -143.345172 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -486.102026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.102026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.587277 (E_RNA) where: Base-Base interactions energy: -345.820 where: short stacking energy: -126.320 Base-Backbone interact. energy: 0.595 local terms energy: -142.595119 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -483.888514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.888514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.190087 (E_RNA) where: Base-Base interactions energy: -348.451 where: short stacking energy: -132.151 Base-Backbone interact. energy: -0.006 local terms energy: -135.732847 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -44.779 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: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -546.752951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.752951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.140232 (E_RNA) where: Base-Base interactions energy: -376.881 where: short stacking energy: -148.053 Base-Backbone interact. energy: -1.157 local terms energy: -170.494914 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -538.964929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.964929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.329384 (E_RNA) where: Base-Base interactions energy: -376.072 where: short stacking energy: -151.462 Base-Backbone interact. energy: -0.002 local terms energy: -163.747134 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -519.876692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.876692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.154173 (E_RNA) where: Base-Base interactions energy: -371.044 where: short stacking energy: -142.865 Base-Backbone interact. energy: -0.005 local terms energy: -149.105157 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -47.227 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: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -522.000254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.000254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.365359 (E_RNA) where: Base-Base interactions energy: -372.102 where: short stacking energy: -148.170 Base-Backbone interact. energy: -0.239 local terms energy: -150.023971 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -46.176 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: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -502.387743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.387743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.051937 (E_RNA) where: Base-Base interactions energy: -355.937 where: short stacking energy: -134.040 Base-Backbone interact. energy: -0.062 local terms energy: -147.052975 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -503.644925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.644925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.055468 (E_RNA) where: Base-Base interactions energy: -355.387 where: short stacking energy: -134.947 Base-Backbone interact. energy: -0.001 local terms energy: -149.511443 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -501.764302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.764302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.908367 (E_RNA) where: Base-Base interactions energy: -348.863 where: short stacking energy: -129.668 Base-Backbone interact. energy: -0.020 local terms energy: -154.026146 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -479.335117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.335117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.846384 (E_RNA) where: Base-Base interactions energy: -334.361 where: short stacking energy: -123.213 Base-Backbone interact. energy: -0.939 local terms energy: -144.545758 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -41.131 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: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -488.538895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.538895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.740696 (E_RNA) where: Base-Base interactions energy: -350.615 where: short stacking energy: -137.856 Base-Backbone interact. energy: -0.003 local terms energy: -138.173189 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -464.369654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.369654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.060758 (E_RNA) where: Base-Base interactions energy: -336.631 where: short stacking energy: -123.637 Base-Backbone interact. energy: 0.763 local terms energy: -129.192659 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -44.781 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: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -544.068582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.068582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.149372 (E_RNA) where: Base-Base interactions energy: -383.936 where: short stacking energy: -153.637 Base-Backbone interact. energy: -0.001 local terms energy: -160.348103 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -544.908457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.908457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.042767 (E_RNA) where: Base-Base interactions energy: -383.396 where: short stacking energy: -150.526 Base-Backbone interact. energy: -0.000 local terms energy: -162.124655 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -525.276660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.276660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.457478 (E_RNA) where: Base-Base interactions energy: -372.937 where: short stacking energy: -146.060 Base-Backbone interact. energy: 0.202 local terms energy: -152.722883 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -45.502 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -504.246358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.246358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.476171 (E_RNA) where: Base-Base interactions energy: -357.887 where: short stacking energy: -143.076 Base-Backbone interact. energy: -0.002 local terms energy: -148.151670 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -524.549661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.549661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.824926 (E_RNA) where: Base-Base interactions energy: -371.255 where: short stacking energy: -144.180 Base-Backbone interact. energy: -0.001 local terms energy: -153.568989 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -510.062440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.062440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.240748 (E_RNA) where: Base-Base interactions energy: -360.369 where: short stacking energy: -135.840 Base-Backbone interact. energy: -0.006 local terms energy: -149.865279 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -490.015429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.015429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.563736 (E_RNA) where: Base-Base interactions energy: -347.144 where: short stacking energy: -134.283 Base-Backbone interact. energy: -0.067 local terms energy: -143.353341 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -45.058 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: 317 Temperature: 1.250000 Total energy: -491.513610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.513610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.814121 (E_RNA) where: Base-Base interactions energy: -349.889 where: short stacking energy: -136.397 Base-Backbone interact. energy: -0.009 local terms energy: -141.915965 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -45.463 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: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -475.857445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.857445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.341036 (E_RNA) where: Base-Base interactions energy: -335.455 where: short stacking energy: -127.638 Base-Backbone interact. energy: -0.024 local terms energy: -141.656136 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -481.436081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.436081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.286460 (E_RNA) where: Base-Base interactions energy: -345.466 where: short stacking energy: -135.223 Base-Backbone interact. energy: 1.330 local terms energy: -138.688135 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -543.698946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.698946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.892402 (E_RNA) where: Base-Base interactions energy: -382.525 where: short stacking energy: -151.405 Base-Backbone interact. energy: -0.095 local terms energy: -167.851248 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.579 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -535.296897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.296897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.788543 (E_RNA) where: Base-Base interactions energy: -374.987 where: short stacking energy: -148.939 Base-Backbone interact. energy: -0.006 local terms energy: -160.820128 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.492 (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: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -528.407758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.407758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.605225 (E_RNA) where: Base-Base interactions energy: -376.087 where: short stacking energy: -151.884 Base-Backbone interact. energy: 1.811 local terms energy: -154.328814 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -48.739 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: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -509.844716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.844716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.000208 (E_RNA) where: Base-Base interactions energy: -363.634 where: short stacking energy: -145.210 Base-Backbone interact. energy: -0.005 local terms energy: -146.361047 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -509.956651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.956651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.709186 (E_RNA) where: Base-Base interactions energy: -359.593 where: short stacking energy: -143.112 Base-Backbone interact. energy: -0.008 local terms energy: -151.108332 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -482.511033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.511033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.613738 (E_RNA) where: Base-Base interactions energy: -351.956 where: short stacking energy: -138.128 Base-Backbone interact. energy: -0.003 local terms energy: -131.654223 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -497.140601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.140601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.992701 (E_RNA) where: Base-Base interactions energy: -354.755 where: short stacking energy: -138.408 Base-Backbone interact. energy: -0.018 local terms energy: -143.219492 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -485.867694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.867694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.410048 (E_RNA) where: Base-Base interactions energy: -339.886 where: short stacking energy: -127.783 Base-Backbone interact. energy: -0.585 local terms energy: -145.939764 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -484.790772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.790772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.223865 (E_RNA) where: Base-Base interactions energy: -340.562 where: short stacking energy: -131.055 Base-Backbone interact. energy: -0.127 local terms energy: -144.827994 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -457.977705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.977705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.166707 (E_RNA) where: Base-Base interactions energy: -337.858 where: short stacking energy: -119.425 Base-Backbone interact. energy: -0.071 local terms energy: -120.638995 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 0.189 (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: 319 Temperature: 0.900000 Total energy: -546.056802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.056802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.192495 (E_RNA) where: Base-Base interactions energy: -384.977 where: short stacking energy: -154.767 Base-Backbone interact. energy: -0.002 local terms energy: -162.112140 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -536.909306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.909306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.117848 (E_RNA) where: Base-Base interactions energy: -376.715 where: short stacking energy: -148.856 Base-Backbone interact. energy: -0.003 local terms energy: -160.860613 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -531.506959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.506959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.845511 (E_RNA) where: Base-Base interactions energy: -375.785 where: short stacking energy: -152.094 Base-Backbone interact. energy: -0.002 local terms energy: -156.059225 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -48.383 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: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -506.552718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.552718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.235460 (E_RNA) where: Base-Base interactions energy: -367.777 where: short stacking energy: -143.220 Base-Backbone interact. energy: -0.001 local terms energy: -139.457109 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -45.644 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: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -505.365411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.365411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.536838 (E_RNA) where: Base-Base interactions energy: -354.670 where: short stacking energy: -136.567 Base-Backbone interact. energy: -0.065 local terms energy: -150.801549 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -502.945444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.945444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.255599 (E_RNA) where: Base-Base interactions energy: -356.952 where: short stacking energy: -145.345 Base-Backbone interact. energy: -0.025 local terms energy: -147.388034 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -470.066257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.066257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.062315 (E_RNA) where: Base-Base interactions energy: -342.834 where: short stacking energy: -133.470 Base-Backbone interact. energy: -0.622 local terms energy: -127.606690 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -479.297874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.297874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.688524 (E_RNA) where: Base-Base interactions energy: -340.658 where: short stacking energy: -126.264 Base-Backbone interact. energy: -0.005 local terms energy: -139.026247 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -41.834 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: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -474.183106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.183106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.686812 (E_RNA) where: Base-Base interactions energy: -331.872 where: short stacking energy: -130.610 Base-Backbone interact. energy: 0.052 local terms energy: -143.049886 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -472.650323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.650323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.211258 (E_RNA) where: Base-Base interactions energy: -344.942 where: short stacking energy: -128.235 Base-Backbone interact. energy: -0.017 local terms energy: -128.252292 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -546.476131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.476131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.821744 (E_RNA) where: Base-Base interactions energy: -384.195 where: short stacking energy: -153.364 Base-Backbone interact. energy: -0.002 local terms energy: -162.994041 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -538.135554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.135554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.312390 (E_RNA) where: Base-Base interactions energy: -381.673 where: short stacking energy: -154.892 Base-Backbone interact. energy: -0.004 local terms energy: -157.613368 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -532.674048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.674048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.069520 (E_RNA) where: Base-Base interactions energy: -373.703 where: short stacking energy: -146.760 Base-Backbone interact. energy: -0.201 local terms energy: -159.165400 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -508.780110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.780110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.168330 (E_RNA) where: Base-Base interactions energy: -366.920 where: short stacking energy: -144.263 Base-Backbone interact. energy: -0.002 local terms energy: -144.929493 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -44.898 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.683 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -510.353806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.353806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.813870 (E_RNA) where: Base-Base interactions energy: -371.856 where: short stacking energy: -140.885 Base-Backbone interact. energy: -0.147 local terms energy: -138.811283 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -497.364957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.364957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.529101 (E_RNA) where: Base-Base interactions energy: -351.738 where: short stacking energy: -136.364 Base-Backbone interact. energy: 0.416 local terms energy: -146.207209 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -497.850386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.850386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.387218 (E_RNA) where: Base-Base interactions energy: -356.179 where: short stacking energy: -140.081 Base-Backbone interact. energy: -0.122 local terms energy: -142.086395 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -43.618 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: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -473.154568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.154568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.872835 (E_RNA) where: Base-Base interactions energy: -333.971 where: short stacking energy: -133.857 Base-Backbone interact. energy: -0.123 local terms energy: -139.778635 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -45.853 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: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -466.798777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.798777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.093261 (E_RNA) where: Base-Base interactions energy: -335.106 where: short stacking energy: -127.554 Base-Backbone interact. energy: -0.179 local terms energy: -131.808871 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -481.593906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.593906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.931893 (E_RNA) where: Base-Base interactions energy: -350.271 where: short stacking energy: -133.896 Base-Backbone interact. energy: 1.022 local terms energy: -132.683401 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -46.200 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: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -550.373799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.373799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.788767 (E_RNA) where: Base-Base interactions energy: -382.277 where: short stacking energy: -153.745 Base-Backbone interact. energy: -0.001 local terms energy: -168.510503 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -531.905699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.905699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.031574 (E_RNA) where: Base-Base interactions energy: -374.702 where: short stacking energy: -150.003 Base-Backbone interact. energy: -0.068 local terms energy: -157.262062 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -47.661 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: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -520.910240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.910240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.135648 (E_RNA) where: Base-Base interactions energy: -370.466 where: short stacking energy: -144.052 Base-Backbone interact. energy: -0.002 local terms energy: -150.667697 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -47.798 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: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -524.095751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.095751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.544244 (E_RNA) where: Base-Base interactions energy: -371.812 where: short stacking energy: -148.054 Base-Backbone interact. energy: -0.001 local terms energy: -152.731515 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -498.087682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.087682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.512460 (E_RNA) where: Base-Base interactions energy: -352.725 where: short stacking energy: -130.543 Base-Backbone interact. energy: -0.122 local terms energy: -145.665388 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -507.979985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.979985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.093328 (E_RNA) where: Base-Base interactions energy: -368.967 where: short stacking energy: -139.625 Base-Backbone interact. energy: -0.147 local terms energy: -139.142922 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -484.348315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.348315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.751732 (E_RNA) where: Base-Base interactions energy: -351.326 where: short stacking energy: -132.739 Base-Backbone interact. energy: -0.040 local terms energy: -133.385890 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -472.249146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.249146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.315877 (E_RNA) where: Base-Base interactions energy: -346.129 where: short stacking energy: -132.287 Base-Backbone interact. energy: -0.021 local terms energy: -126.165399 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -41.327 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: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -474.748053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.748053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.470427 (E_RNA) where: Base-Base interactions energy: -346.855 where: short stacking energy: -132.323 Base-Backbone interact. energy: -0.018 local terms energy: -129.562783 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -476.841965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.841965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.067785 (E_RNA) where: Base-Base interactions energy: -343.516 where: short stacking energy: -130.602 Base-Backbone interact. energy: -0.002 local terms energy: -136.296802 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.748 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -548.990781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.990781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.429965 (E_RNA) where: Base-Base interactions energy: -375.708 where: short stacking energy: -152.583 Base-Backbone interact. energy: -0.008 local terms energy: -173.713447 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -532.112767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.112767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.672780 (E_RNA) where: Base-Base interactions energy: -375.614 where: short stacking energy: -153.822 Base-Backbone interact. energy: -0.607 local terms energy: -157.959594 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -522.006985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.006985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.131105 (E_RNA) where: Base-Base interactions energy: -364.187 where: short stacking energy: -143.019 Base-Backbone interact. energy: -0.593 local terms energy: -158.350409 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -514.847055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.847055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.056021 (E_RNA) where: Base-Base interactions energy: -377.404 where: short stacking energy: -149.146 Base-Backbone interact. energy: -0.006 local terms energy: -137.646805 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -47.729 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: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -504.136568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.136568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.401762 (E_RNA) where: Base-Base interactions energy: -355.365 where: short stacking energy: -135.837 Base-Backbone interact. energy: -0.002 local terms energy: -149.034379 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -493.395595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.395595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.009163 (E_RNA) where: Base-Base interactions energy: -353.464 where: short stacking energy: -132.681 Base-Backbone interact. energy: -0.006 local terms energy: -140.538482 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -486.908698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.908698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.237674 (E_RNA) where: Base-Base interactions energy: -354.941 where: short stacking energy: -140.318 Base-Backbone interact. energy: 0.544 local terms energy: -132.840704 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -487.119864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.119864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.957625 (E_RNA) where: Base-Base interactions energy: -352.189 where: short stacking energy: -131.868 Base-Backbone interact. energy: -1.404 local terms energy: -135.034045 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -464.380384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.380384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.144163 (E_RNA) where: Base-Base interactions energy: -334.354 where: short stacking energy: -133.485 Base-Backbone interact. energy: 0.179 local terms energy: -130.969786 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -45.115 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: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -467.364071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.364071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.769924 (E_RNA) where: Base-Base interactions energy: -340.243 where: short stacking energy: -129.212 Base-Backbone interact. energy: -0.579 local terms energy: -126.969208 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -549.440716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.440716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.483135 (E_RNA) where: Base-Base interactions energy: -377.927 where: short stacking energy: -150.920 Base-Backbone interact. energy: -0.022 local terms energy: -171.534333 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -528.586747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.586747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.278954 (E_RNA) where: Base-Base interactions energy: -369.276 where: short stacking energy: -141.832 Base-Backbone interact. energy: -0.010 local terms energy: -159.992576 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -527.648278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.648278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.715150 (E_RNA) where: Base-Base interactions energy: -374.575 where: short stacking energy: -145.101 Base-Backbone interact. energy: -0.042 local terms energy: -153.097753 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -521.795527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.795527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.982086 (E_RNA) where: Base-Base interactions energy: -367.905 where: short stacking energy: -140.628 Base-Backbone interact. energy: -0.104 local terms energy: -153.973218 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -45.078 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: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -517.728063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.728063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.242968 (E_RNA) where: Base-Base interactions energy: -362.944 where: short stacking energy: -146.576 Base-Backbone interact. energy: -0.003 local terms energy: -155.295938 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -510.579098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.579098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.277054 (E_RNA) where: Base-Base interactions energy: -360.885 where: short stacking energy: -139.987 Base-Backbone interact. energy: 0.140 local terms energy: -150.532016 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -490.663332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.663332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.979650 (E_RNA) where: Base-Base interactions energy: -363.937 where: short stacking energy: -148.060 Base-Backbone interact. energy: -0.008 local terms energy: -127.034968 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -477.023976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.023976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.500108 (E_RNA) where: Base-Base interactions energy: -344.896 where: short stacking energy: -127.289 Base-Backbone interact. energy: -0.043 local terms energy: -132.561478 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -476.476355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.476355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.838944 (E_RNA) where: Base-Base interactions energy: -345.157 where: short stacking energy: -130.995 Base-Backbone interact. energy: -0.118 local terms energy: -131.563527 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -42.522 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: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -473.334787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.334787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.790581 (E_RNA) where: Base-Base interactions energy: -325.188 where: short stacking energy: -118.647 Base-Backbone interact. energy: -0.022 local terms energy: -148.580283 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -41.157 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: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -543.253235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.253235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.609976 (E_RNA) where: Base-Base interactions energy: -377.540 where: short stacking energy: -146.905 Base-Backbone interact. energy: -0.001 local terms energy: -166.068755 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -537.668193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.668193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.968052 (E_RNA) where: Base-Base interactions energy: -378.347 where: short stacking energy: -152.225 Base-Backbone interact. energy: -0.002 local terms energy: -159.618991 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -534.418118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.418118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.612761 (E_RNA) where: Base-Base interactions energy: -372.578 where: short stacking energy: -148.374 Base-Backbone interact. energy: -0.379 local terms energy: -161.655867 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -47.318 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: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -515.978489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.978489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.136158 (E_RNA) where: Base-Base interactions energy: -369.893 where: short stacking energy: -145.561 Base-Backbone interact. energy: -0.098 local terms energy: -146.145523 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -44.865 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: 324 Temperature: 1.100000 Total energy: -505.418178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.418178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.814057 (E_RNA) where: Base-Base interactions energy: -356.913 where: short stacking energy: -138.459 Base-Backbone interact. energy: -0.084 local terms energy: -148.816930 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -507.620532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.620532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.879115 (E_RNA) where: Base-Base interactions energy: -361.779 where: short stacking energy: -139.396 Base-Backbone interact. energy: -0.445 local terms energy: -146.681776 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -488.530667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.530667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.220930 (E_RNA) where: Base-Base interactions energy: -353.515 where: short stacking energy: -135.038 Base-Backbone interact. energy: -0.073 local terms energy: -135.633702 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -490.727627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.727627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.033510 (E_RNA) where: Base-Base interactions energy: -348.180 where: short stacking energy: -133.755 Base-Backbone interact. energy: -0.043 local terms energy: -142.810574 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -484.864992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.864992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.087441 (E_RNA) where: Base-Base interactions energy: -341.817 where: short stacking energy: -134.640 Base-Backbone interact. energy: -0.003 local terms energy: -143.267213 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -479.510849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.510849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.402574 (E_RNA) where: Base-Base interactions energy: -351.685 where: short stacking energy: -130.162 Base-Backbone interact. energy: -0.147 local terms energy: -128.570348 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -47.680 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: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -547.909891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.909891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.227687 (E_RNA) where: Base-Base interactions energy: -380.651 where: short stacking energy: -148.975 Base-Backbone interact. energy: -0.002 local terms energy: -167.574379 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -534.112547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.112547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.503317 (E_RNA) where: Base-Base interactions energy: -375.780 where: short stacking energy: -152.665 Base-Backbone interact. energy: -0.010 local terms energy: -158.918407 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -527.660676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.660676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.774916 (E_RNA) where: Base-Base interactions energy: -368.130 where: short stacking energy: -144.088 Base-Backbone interact. energy: -0.002 local terms energy: -159.642760 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -48.552 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: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -527.664945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.664945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.963853 (E_RNA) where: Base-Base interactions energy: -370.495 where: short stacking energy: -144.805 Base-Backbone interact. energy: -0.007 local terms energy: -157.461820 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -506.303758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.303758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.547530 (E_RNA) where: Base-Base interactions energy: -349.532 where: short stacking energy: -130.968 Base-Backbone interact. energy: -0.042 local terms energy: -156.972892 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -501.314468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.314468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.593696 (E_RNA) where: Base-Base interactions energy: -352.052 where: short stacking energy: -135.265 Base-Backbone interact. energy: -0.010 local terms energy: -149.531324 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -44.585 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -490.005717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.005717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.148946 (E_RNA) where: Base-Base interactions energy: -342.103 where: short stacking energy: -136.681 Base-Backbone interact. energy: -0.011 local terms energy: -149.314780 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -479.654705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.654705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.917141 (E_RNA) where: Base-Base interactions energy: -341.381 where: short stacking energy: -132.509 Base-Backbone interact. energy: -0.032 local terms energy: -138.503706 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -45.197 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: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -475.052094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.052094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.589318 (E_RNA) where: Base-Base interactions energy: -341.840 where: short stacking energy: -131.069 Base-Backbone interact. energy: -0.005 local terms energy: -133.743622 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -464.210905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.210905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.813990 (E_RNA) where: Base-Base interactions energy: -339.514 where: short stacking energy: -128.609 Base-Backbone interact. energy: -0.121 local terms energy: -125.463696 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -547.623881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.623881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.053492 (E_RNA) where: Base-Base interactions energy: -377.016 where: short stacking energy: -149.697 Base-Backbone interact. energy: -0.000 local terms energy: -171.037195 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -540.838789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.838789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.042644 (E_RNA) where: Base-Base interactions energy: -374.118 where: short stacking energy: -145.574 Base-Backbone interact. energy: -0.005 local terms energy: -166.918861 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -527.460848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.460848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.865799 (E_RNA) where: Base-Base interactions energy: -364.357 where: short stacking energy: -146.625 Base-Backbone interact. energy: -0.002 local terms energy: -164.200518 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -521.243932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.243932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.722077 (E_RNA) where: Base-Base interactions energy: -378.298 where: short stacking energy: -152.561 Base-Backbone interact. energy: -0.089 local terms energy: -143.334912 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -512.396537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.396537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.763714 (E_RNA) where: Base-Base interactions energy: -362.901 where: short stacking energy: -132.857 Base-Backbone interact. energy: -0.162 local terms energy: -149.701373 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -47.540 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: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -483.661808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.661808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.144670 (E_RNA) where: Base-Base interactions energy: -346.263 where: short stacking energy: -135.225 Base-Backbone interact. energy: -0.096 local terms energy: -138.501440 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -496.169433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.169433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.346015 (E_RNA) where: Base-Base interactions energy: -358.454 where: short stacking energy: -143.770 Base-Backbone interact. energy: -0.003 local terms energy: -137.888267 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -46.353 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: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -488.235987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.235987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.631282 (E_RNA) where: Base-Base interactions energy: -356.030 where: short stacking energy: -137.577 Base-Backbone interact. energy: 0.789 local terms energy: -134.052403 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -470.388666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.388666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.943781 (E_RNA) where: Base-Base interactions energy: -349.277 where: short stacking energy: -129.202 Base-Backbone interact. energy: -0.009 local terms energy: -121.657808 where: bonds (distance) C4'-P energy: -9.468 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -479.241451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.241451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.871320 (E_RNA) where: Base-Base interactions energy: -358.877 where: short stacking energy: -146.885 Base-Backbone interact. energy: -0.004 local terms energy: -120.990374 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -543.926023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.926023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.492338 (E_RNA) where: Base-Base interactions energy: -378.492 where: short stacking energy: -151.399 Base-Backbone interact. energy: -0.002 local terms energy: -165.998021 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -52.222 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -534.833115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.833115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.151823 (E_RNA) where: Base-Base interactions energy: -374.180 where: short stacking energy: -140.879 Base-Backbone interact. energy: -0.001 local terms energy: -160.971174 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -45.845 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: 327 Temperature: 1.000000 Total energy: -532.719838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.719838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.114357 (E_RNA) where: Base-Base interactions energy: -372.334 where: short stacking energy: -146.506 Base-Backbone interact. energy: -0.010 local terms energy: -160.770445 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -510.772338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.772338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.116083 (E_RNA) where: Base-Base interactions energy: -358.640 where: short stacking energy: -136.057 Base-Backbone interact. energy: -0.051 local terms energy: -152.424225 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -45.406 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: 327 Temperature: 1.100000 Total energy: -508.249099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.249099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.611612 (E_RNA) where: Base-Base interactions energy: -373.648 where: short stacking energy: -151.883 Base-Backbone interact. energy: -0.103 local terms energy: -134.860118 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -499.949591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.949591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.593224 (E_RNA) where: Base-Base interactions energy: -358.325 where: short stacking energy: -140.676 Base-Backbone interact. energy: -0.129 local terms energy: -142.139871 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -46.728 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: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -501.531802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.531802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.961317 (E_RNA) where: Base-Base interactions energy: -350.765 where: short stacking energy: -134.107 Base-Backbone interact. energy: -0.001 local terms energy: -151.195269 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -44.347 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: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -484.386462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.386462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.415658 (E_RNA) where: Base-Base interactions energy: -338.694 where: short stacking energy: -131.488 Base-Backbone interact. energy: -0.075 local terms energy: -148.109168 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -481.760090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.760090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.175387 (E_RNA) where: Base-Base interactions energy: -343.225 where: short stacking energy: -136.177 Base-Backbone interact. energy: -0.015 local terms energy: -138.935391 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -45.359 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: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -473.776562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.776562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.183196 (E_RNA) where: Base-Base interactions energy: -328.872 where: short stacking energy: -124.391 Base-Backbone interact. energy: -0.289 local terms energy: -145.022205 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -41.315 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: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -539.914256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.914256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.064852 (E_RNA) where: Base-Base interactions energy: -375.015 where: short stacking energy: -147.163 Base-Backbone interact. energy: -0.001 local terms energy: -165.048727 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -50.958 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: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -534.406835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.406835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.513903 (E_RNA) where: Base-Base interactions energy: -376.158 where: short stacking energy: -142.322 Base-Backbone interact. energy: -0.031 local terms energy: -158.324287 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -48.550 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: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -526.573952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.573952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.986077 (E_RNA) where: Base-Base interactions energy: -370.926 where: short stacking energy: -143.597 Base-Backbone interact. energy: -0.015 local terms energy: -156.045070 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -521.147957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.147957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.475848 (E_RNA) where: Base-Base interactions energy: -359.599 where: short stacking energy: -137.858 Base-Backbone interact. energy: -0.091 local terms energy: -163.261961 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -519.049054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.049054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.217919 (E_RNA) where: Base-Base interactions energy: -368.595 where: short stacking energy: -150.005 Base-Backbone interact. energy: -0.010 local terms energy: -150.612497 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -48.143 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: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -497.723337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.723337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.759557 (E_RNA) where: Base-Base interactions energy: -346.253 where: short stacking energy: -130.608 Base-Backbone interact. energy: -0.007 local terms energy: -152.499584 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -489.015732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.015732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.304841 (E_RNA) where: Base-Base interactions energy: -351.887 where: short stacking energy: -130.068 Base-Backbone interact. energy: -0.018 local terms energy: -137.946622 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -502.349810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.349810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.520588 (E_RNA) where: Base-Base interactions energy: -358.494 where: short stacking energy: -134.293 Base-Backbone interact. energy: -0.028 local terms energy: -144.040173 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -477.087418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.087418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.593675 (E_RNA) where: Base-Base interactions energy: -342.473 where: short stacking energy: -129.227 Base-Backbone interact. energy: -0.001 local terms energy: -138.209382 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.089 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -469.052124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.052124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.373383 (E_RNA) where: Base-Base interactions energy: -337.445 where: short stacking energy: -127.857 Base-Backbone interact. energy: -0.011 local terms energy: -131.916871 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -41.841 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: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -533.362236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.362236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.457667 (E_RNA) where: Base-Base interactions energy: -380.774 where: short stacking energy: -147.119 Base-Backbone interact. energy: -0.001 local terms energy: -152.683073 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -536.804758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.804758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.962703 (E_RNA) where: Base-Base interactions energy: -381.031 where: short stacking energy: -152.882 Base-Backbone interact. energy: -0.015 local terms energy: -155.917480 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -522.749161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.749161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.930763 (E_RNA) where: Base-Base interactions energy: -370.608 where: short stacking energy: -143.784 Base-Backbone interact. energy: 0.325 local terms energy: -152.647686 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -49.645 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: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -518.985269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.985269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.260650 (E_RNA) where: Base-Base interactions energy: -355.605 where: short stacking energy: -136.332 Base-Backbone interact. energy: -0.413 local terms energy: -163.241930 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -47.302 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: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -504.564603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.564603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.975845 (E_RNA) where: Base-Base interactions energy: -352.586 where: short stacking energy: -138.033 Base-Backbone interact. energy: -0.060 local terms energy: -152.568321 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -504.525339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.525339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.350342 (E_RNA) where: Base-Base interactions energy: -355.845 where: short stacking energy: -142.579 Base-Backbone interact. energy: -0.012 local terms energy: -149.493604 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -45.276 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: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -483.540294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.540294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.835853 (E_RNA) where: Base-Base interactions energy: -352.372 where: short stacking energy: -137.024 Base-Backbone interact. energy: -0.026 local terms energy: -131.437632 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -480.584127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.584127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.964815 (E_RNA) where: Base-Base interactions energy: -348.091 where: short stacking energy: -128.708 Base-Backbone interact. energy: -0.006 local terms energy: -133.154743 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -477.849114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.849114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.208566 (E_RNA) where: Base-Base interactions energy: -348.630 where: short stacking energy: -126.872 Base-Backbone interact. energy: -0.074 local terms energy: -129.504112 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -43.975 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: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -469.927387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.927387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.351787 (E_RNA) where: Base-Base interactions energy: -331.423 where: short stacking energy: -122.623 Base-Backbone interact. energy: -0.242 local terms energy: -140.030653 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -536.122223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.122223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.400165 (E_RNA) where: Base-Base interactions energy: -377.932 where: short stacking energy: -151.880 Base-Backbone interact. energy: -0.008 local terms energy: -158.460785 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -46.605 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: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -539.576436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.576436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.412751 (E_RNA) where: Base-Base interactions energy: -373.393 where: short stacking energy: -150.265 Base-Backbone interact. energy: -0.003 local terms energy: -167.017724 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -522.427547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.427547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.083985 (E_RNA) where: Base-Base interactions energy: -359.741 where: short stacking energy: -143.639 Base-Backbone interact. energy: -0.000 local terms energy: -163.342088 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -507.293362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.293362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.951846 (E_RNA) where: Base-Base interactions energy: -362.631 where: short stacking energy: -140.197 Base-Backbone interact. energy: -0.004 local terms energy: -145.589547 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -508.800133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.800133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.013041 (E_RNA) where: Base-Base interactions energy: -358.652 where: short stacking energy: -136.863 Base-Backbone interact. energy: -0.029 local terms energy: -150.331485 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -46.155 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: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -510.493564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.493564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.688908 (E_RNA) where: Base-Base interactions energy: -360.933 where: short stacking energy: -137.703 Base-Backbone interact. energy: -0.093 local terms energy: -149.663334 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -495.866022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.866022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.189472 (E_RNA) where: Base-Base interactions energy: -356.741 where: short stacking energy: -139.915 Base-Backbone interact. energy: -0.007 local terms energy: -139.441148 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -479.038196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.038196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.624082 (E_RNA) where: Base-Base interactions energy: -350.202 where: short stacking energy: -128.063 Base-Backbone interact. energy: -0.010 local terms energy: -129.412105 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -44.600 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -490.713193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.713193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.466872 (E_RNA) where: Base-Base interactions energy: -347.263 where: short stacking energy: -135.579 Base-Backbone interact. energy: -0.001 local terms energy: -144.203664 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -47.493 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: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -442.346759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.346759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.938946 (E_RNA) where: Base-Base interactions energy: -317.731 where: short stacking energy: -124.192 Base-Backbone interact. energy: -0.215 local terms energy: -125.310386 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -540.182184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.182184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.352105 (E_RNA) where: Base-Base interactions energy: -382.116 where: short stacking energy: -151.400 Base-Backbone interact. energy: -0.001 local terms energy: -158.235022 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -540.963383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.963383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.243949 (E_RNA) where: Base-Base interactions energy: -378.839 where: short stacking energy: -150.027 Base-Backbone interact. energy: -0.001 local terms energy: -162.403844 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -522.552242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.552242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.733795 (E_RNA) where: Base-Base interactions energy: -364.404 where: short stacking energy: -144.520 Base-Backbone interact. energy: -0.005 local terms energy: -158.324408 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -47.507 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: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -512.163286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.163286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.848310 (E_RNA) where: Base-Base interactions energy: -353.351 where: short stacking energy: -141.805 Base-Backbone interact. energy: -0.033 local terms energy: -159.464529 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -50.337 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: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -505.473047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.473047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.064596 (E_RNA) where: Base-Base interactions energy: -359.204 where: short stacking energy: -146.875 Base-Backbone interact. energy: -0.011 local terms energy: -146.848895 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -47.811 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: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -501.543199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.543199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.179329 (E_RNA) where: Base-Base interactions energy: -362.973 where: short stacking energy: -144.381 Base-Backbone interact. energy: -0.059 local terms energy: -140.663706 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -498.649183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.649183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.962736 (E_RNA) where: Base-Base interactions energy: -366.819 where: short stacking energy: -139.938 Base-Backbone interact. energy: -0.304 local terms energy: -131.839531 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -490.818786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.818786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.279034 (E_RNA) where: Base-Base interactions energy: -355.354 where: short stacking energy: -134.552 Base-Backbone interact. energy: -0.007 local terms energy: -135.918785 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -463.477726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.477726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.682105 (E_RNA) where: Base-Base interactions energy: -341.784 where: short stacking energy: -122.016 Base-Backbone interact. energy: -0.064 local terms energy: -121.834105 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -447.265138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.265138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.143968 (E_RNA) where: Base-Base interactions energy: -320.600 where: short stacking energy: -117.030 Base-Backbone interact. energy: -0.589 local terms energy: -126.955581 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -42.729 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: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -541.456526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.456526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.534976 (E_RNA) where: Base-Base interactions energy: -380.710 where: short stacking energy: -151.440 Base-Backbone interact. energy: -0.280 local terms energy: -160.545558 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -50.176 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: 332 Temperature: 0.950000 Total energy: -537.182460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.182460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.300288 (E_RNA) where: Base-Base interactions energy: -381.636 where: short stacking energy: -149.874 Base-Backbone interact. energy: -0.024 local terms energy: -155.641069 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -524.054072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.054072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.268843 (E_RNA) where: Base-Base interactions energy: -366.597 where: short stacking energy: -144.781 Base-Backbone interact. energy: -0.001 local terms energy: -157.671030 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -46.290 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: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -516.575799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.575799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.935362 (E_RNA) where: Base-Base interactions energy: -367.920 where: short stacking energy: -146.245 Base-Backbone interact. energy: -0.045 local terms energy: -148.970198 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -46.668 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: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -509.199300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.199300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.544311 (E_RNA) where: Base-Base interactions energy: -359.144 where: short stacking energy: -137.711 Base-Backbone interact. energy: -0.099 local terms energy: -150.604365 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -503.221111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.221111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.747997 (E_RNA) where: Base-Base interactions energy: -366.781 where: short stacking energy: -142.910 Base-Backbone interact. energy: -0.100 local terms energy: -136.866789 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -46.888 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: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -506.727377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.727377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.232483 (E_RNA) where: Base-Base interactions energy: -355.194 where: short stacking energy: -145.982 Base-Backbone interact. energy: -0.001 local terms energy: -152.089875 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -496.494161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.494161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.171603 (E_RNA) where: Base-Base interactions energy: -350.602 where: short stacking energy: -137.597 Base-Backbone interact. energy: -0.018 local terms energy: -146.551062 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -48.080 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: 332 Temperature: 1.300000 Total energy: -456.214226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.214226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.139190 (E_RNA) where: Base-Base interactions energy: -315.026 where: short stacking energy: -115.243 Base-Backbone interact. energy: -0.607 local terms energy: -141.505996 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -40.480 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: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -453.236456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.236456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.513387 (E_RNA) where: Base-Base interactions energy: -328.169 where: short stacking energy: -121.834 Base-Backbone interact. energy: -0.003 local terms energy: -125.434633 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: 0.277 (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: 333 Temperature: 0.900000 Total energy: -546.241177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.241177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.285516 (E_RNA) where: Base-Base interactions energy: -380.257 where: short stacking energy: -153.595 Base-Backbone interact. energy: -0.001 local terms energy: -166.028029 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -536.895601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.895601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.989662 (E_RNA) where: Base-Base interactions energy: -382.052 where: short stacking energy: -152.602 Base-Backbone interact. energy: -0.010 local terms energy: -154.927867 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -48.380 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: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -513.531191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.531191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.075984 (E_RNA) where: Base-Base interactions energy: -363.453 where: short stacking energy: -140.422 Base-Backbone interact. energy: 0.259 local terms energy: -150.881299 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -43.513 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: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -510.277649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.277649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.437693 (E_RNA) where: Base-Base interactions energy: -360.441 where: short stacking energy: -136.278 Base-Backbone interact. energy: -0.071 local terms energy: -149.926432 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -47.415 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: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -503.797251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.797251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.749914 (E_RNA) where: Base-Base interactions energy: -355.815 where: short stacking energy: -133.420 Base-Backbone interact. energy: -0.079 local terms energy: -148.856022 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -43.567 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -514.611688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.611688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.958623 (E_RNA) where: Base-Base interactions energy: -361.964 where: short stacking energy: -141.038 Base-Backbone interact. energy: -0.003 local terms energy: -152.992534 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -47.739 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: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -486.665359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.665359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.917825 (E_RNA) where: Base-Base interactions energy: -356.098 where: short stacking energy: -133.168 Base-Backbone interact. energy: -0.133 local terms energy: -130.685967 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -468.188652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.188652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.432603 (E_RNA) where: Base-Base interactions energy: -330.695 where: short stacking energy: -131.493 Base-Backbone interact. energy: -0.003 local terms energy: -138.734961 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -480.513471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.513471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.156390 (E_RNA) where: Base-Base interactions energy: -345.953 where: short stacking energy: -136.988 Base-Backbone interact. energy: -0.008 local terms energy: -135.194901 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -459.700124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.700124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.117777 (E_RNA) where: Base-Base interactions energy: -326.775 where: short stacking energy: -115.811 Base-Backbone interact. energy: -0.021 local terms energy: -133.321490 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -538.915544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.915544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.215351 (E_RNA) where: Base-Base interactions energy: -383.175 where: short stacking energy: -153.566 Base-Backbone interact. energy: -0.001 local terms energy: -156.039786 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -530.518834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.518834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.915959 (E_RNA) where: Base-Base interactions energy: -368.304 where: short stacking energy: -145.688 Base-Backbone interact. energy: -0.003 local terms energy: -162.608297 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -47.648 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: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -521.327370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.327370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.540044 (E_RNA) where: Base-Base interactions energy: -371.007 where: short stacking energy: -139.470 Base-Backbone interact. energy: -0.147 local terms energy: -150.385977 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -43.619 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: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -528.166336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.166336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.516591 (E_RNA) where: Base-Base interactions energy: -374.834 where: short stacking energy: -141.878 Base-Backbone interact. energy: -0.008 local terms energy: -153.674721 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -507.063443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.063443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.195119 (E_RNA) where: Base-Base interactions energy: -355.380 where: short stacking energy: -139.275 Base-Backbone interact. energy: -0.523 local terms energy: -152.068465 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -488.386623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.386623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.896218 (E_RNA) where: Base-Base interactions energy: -341.833 where: short stacking energy: -128.247 Base-Backbone interact. energy: -0.010 local terms energy: -147.053566 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -480.603528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.603528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.562615 (E_RNA) where: Base-Base interactions energy: -335.860 where: short stacking energy: -127.409 Base-Backbone interact. energy: -0.002 local terms energy: -145.700619 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -42.648 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: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -482.193112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.193112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.623343 (E_RNA) where: Base-Base interactions energy: -354.149 where: short stacking energy: -142.352 Base-Backbone interact. energy: -0.119 local terms energy: -128.355432 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -44.823 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: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -462.855188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.855188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.863504 (E_RNA) where: Base-Base interactions energy: -336.377 where: short stacking energy: -124.453 Base-Backbone interact. energy: -0.006 local terms energy: -126.479800 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -477.402983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.402983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.027228 (E_RNA) where: Base-Base interactions energy: -341.107 where: short stacking energy: -137.019 Base-Backbone interact. energy: -0.325 local terms energy: -137.014466 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -534.998908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.998908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.332238 (E_RNA) where: Base-Base interactions energy: -379.709 where: short stacking energy: -150.264 Base-Backbone interact. energy: -0.281 local terms energy: -155.342805 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -530.113963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.113963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.245115 (E_RNA) where: Base-Base interactions energy: -376.256 where: short stacking energy: -151.226 Base-Backbone interact. energy: -0.381 local terms energy: -153.608088 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -513.900042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.900042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.007515 (E_RNA) where: Base-Base interactions energy: -370.786 where: short stacking energy: -145.104 Base-Backbone interact. energy: -0.001 local terms energy: -143.220480 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -45.526 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: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -520.636734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.636734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.835651 (E_RNA) where: Base-Base interactions energy: -367.698 where: short stacking energy: -141.091 Base-Backbone interact. energy: -0.003 local terms energy: -153.134414 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -508.274411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.274411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.486247 (E_RNA) where: Base-Base interactions energy: -354.214 where: short stacking energy: -140.809 Base-Backbone interact. energy: -0.010 local terms energy: -154.817705 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -499.878185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.878185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.095097 (E_RNA) where: Base-Base interactions energy: -371.757 where: short stacking energy: -141.380 Base-Backbone interact. energy: 0.296 local terms energy: -128.633963 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -459.005408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.005408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.434974 (E_RNA) where: Base-Base interactions energy: -335.424 where: short stacking energy: -123.774 Base-Backbone interact. energy: -0.005 local terms energy: -124.005715 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -3.572 tors. eta vs tors. theta energy: -40.833 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: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -481.339259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.339259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.757561 (E_RNA) where: Base-Base interactions energy: -351.137 where: short stacking energy: -132.809 Base-Backbone interact. energy: -0.221 local terms energy: -130.399298 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -45.612 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -475.302638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.302638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.950638 (E_RNA) where: Base-Base interactions energy: -343.943 where: short stacking energy: -132.719 Base-Backbone interact. energy: -0.413 local terms energy: -131.595133 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -46.919 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: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -480.764018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.764018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.104840 (E_RNA) where: Base-Base interactions energy: -342.643 where: short stacking energy: -136.916 Base-Backbone interact. energy: -0.002 local terms energy: -138.459959 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -46.949 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: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -542.384470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.384470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.625597 (E_RNA) where: Base-Base interactions energy: -378.733 where: short stacking energy: -147.036 Base-Backbone interact. energy: -0.006 local terms energy: -163.886800 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -539.472197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.472197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.864561 (E_RNA) where: Base-Base interactions energy: -371.961 where: short stacking energy: -151.131 Base-Backbone interact. energy: -0.008 local terms energy: -167.895618 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -51.286 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: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -529.717637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.717637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.755383 (E_RNA) where: Base-Base interactions energy: -367.172 where: short stacking energy: -144.479 Base-Backbone interact. energy: -1.498 local terms energy: -161.485785 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -512.266284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.266284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.723152 (E_RNA) where: Base-Base interactions energy: -362.542 where: short stacking energy: -142.434 Base-Backbone interact. energy: -0.036 local terms energy: -150.145236 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -43.979 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: 336 Temperature: 1.100000 Total energy: -506.481103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.481103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.294036 (E_RNA) where: Base-Base interactions energy: -367.513 where: short stacking energy: -144.531 Base-Backbone interact. energy: -0.008 local terms energy: -139.773537 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -496.989282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.989282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.182429 (E_RNA) where: Base-Base interactions energy: -364.027 where: short stacking energy: -137.549 Base-Backbone interact. energy: -0.008 local terms energy: -133.147529 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -45.764 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: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -490.775510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.775510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.108887 (E_RNA) where: Base-Base interactions energy: -360.181 where: short stacking energy: -146.456 Base-Backbone interact. energy: -0.058 local terms energy: -130.870751 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -47.031 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: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -453.797526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.797526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.950477 (E_RNA) where: Base-Base interactions energy: -322.308 where: short stacking energy: -119.311 Base-Backbone interact. energy: -0.549 local terms energy: -132.093055 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -473.849665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.849665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.519420 (E_RNA) where: Base-Base interactions energy: -342.850 where: short stacking energy: -134.201 Base-Backbone interact. energy: 3.112 local terms energy: -134.781709 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -43.444 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -470.054099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.054099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.434642 (E_RNA) where: Base-Base interactions energy: -336.983 where: short stacking energy: -131.186 Base-Backbone interact. energy: -1.200 local terms energy: -132.309627 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -531.865838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.865838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.299805 (E_RNA) where: Base-Base interactions energy: -372.849 where: short stacking energy: -143.636 Base-Backbone interact. energy: -0.205 local terms energy: -159.245220 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -46.284 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: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -537.665016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.665016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.863554 (E_RNA) where: Base-Base interactions energy: -380.100 where: short stacking energy: -152.683 Base-Backbone interact. energy: -0.001 local terms energy: -157.762192 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -50.102 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: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -533.396417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.396417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.655793 (E_RNA) where: Base-Base interactions energy: -369.677 where: short stacking energy: -144.086 Base-Backbone interact. energy: -0.002 local terms energy: -163.977022 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -46.199 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: 337 Temperature: 1.050000 Total energy: -524.743852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.743852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.380995 (E_RNA) where: Base-Base interactions energy: -369.318 where: short stacking energy: -140.650 Base-Backbone interact. energy: -0.012 local terms energy: -156.050787 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -495.991887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.991887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.174871 (E_RNA) where: Base-Base interactions energy: -349.223 where: short stacking energy: -132.283 Base-Backbone interact. energy: -0.091 local terms energy: -146.860954 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -42.385 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: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -493.613556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.613556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.940835 (E_RNA) where: Base-Base interactions energy: -343.212 where: short stacking energy: -130.717 Base-Backbone interact. energy: -0.162 local terms energy: -152.192337 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -486.241386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.241386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.980752 (E_RNA) where: Base-Base interactions energy: -348.514 where: short stacking energy: -135.316 Base-Backbone interact. energy: -0.018 local terms energy: -138.448863 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -40.667 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: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -495.687069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.687069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.254689 (E_RNA) where: Base-Base interactions energy: -351.655 where: short stacking energy: -130.571 Base-Backbone interact. energy: -0.009 local terms energy: -145.799141 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -433.807378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.807378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.588735 (E_RNA) where: Base-Base interactions energy: -314.633 where: short stacking energy: -110.574 Base-Backbone interact. energy: -0.191 local terms energy: -119.764554 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -32.188 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -462.720314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.720314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.995884 (E_RNA) where: Base-Base interactions energy: -333.762 where: short stacking energy: -131.066 Base-Backbone interact. energy: -0.012 local terms energy: -129.222702 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -43.793 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: 338 Temperature: 0.900000 Total energy: -526.906560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.906560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.134734 (E_RNA) where: Base-Base interactions energy: -370.227 where: short stacking energy: -146.240 Base-Backbone interact. energy: -0.009 local terms energy: -156.898116 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -530.228125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.228125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.445758 (E_RNA) where: Base-Base interactions energy: -375.829 where: short stacking energy: -148.424 Base-Backbone interact. energy: -0.114 local terms energy: -154.501924 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -528.099322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.099322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.285216 (E_RNA) where: Base-Base interactions energy: -366.753 where: short stacking energy: -141.997 Base-Backbone interact. energy: -0.001 local terms energy: -161.531736 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -510.708992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.708992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.116249 (E_RNA) where: Base-Base interactions energy: -362.492 where: short stacking energy: -145.106 Base-Backbone interact. energy: -0.003 local terms energy: -148.936052 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -518.948226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.948226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.289063 (E_RNA) where: Base-Base interactions energy: -372.016 where: short stacking energy: -143.289 Base-Backbone interact. energy: -0.062 local terms energy: -147.210261 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -46.598 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: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -496.070013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.070013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.565075 (E_RNA) where: Base-Base interactions energy: -358.792 where: short stacking energy: -134.828 Base-Backbone interact. energy: -0.506 local terms energy: -137.267684 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -44.151 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -474.246286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.246286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.890890 (E_RNA) where: Base-Base interactions energy: -343.721 where: short stacking energy: -119.710 Base-Backbone interact. energy: -1.019 local terms energy: -130.163206 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -481.832666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.832666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.990325 (E_RNA) where: Base-Base interactions energy: -352.638 where: short stacking energy: -137.159 Base-Backbone interact. energy: -0.012 local terms energy: -129.340619 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -43.015 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: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -479.752796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.752796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.048229 (E_RNA) where: Base-Base interactions energy: -350.425 where: short stacking energy: -128.432 Base-Backbone interact. energy: -0.302 local terms energy: -129.320249 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -43.017 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: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -442.255877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.255877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.920157 (E_RNA) where: Base-Base interactions energy: -317.159 where: short stacking energy: -114.782 Base-Backbone interact. energy: -0.006 local terms energy: -125.755132 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -537.162538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.162538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.357996 (E_RNA) where: Base-Base interactions energy: -380.150 where: short stacking energy: -149.340 Base-Backbone interact. energy: -0.002 local terms energy: -157.205807 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -48.612 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: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -535.973786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.973786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.222268 (E_RNA) where: Base-Base interactions energy: -379.504 where: short stacking energy: -151.044 Base-Backbone interact. energy: -0.035 local terms energy: -156.683783 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -49.016 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: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -522.023676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.023676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.589918 (E_RNA) where: Base-Base interactions energy: -361.203 where: short stacking energy: -139.629 Base-Backbone interact. energy: -0.113 local terms energy: -161.273949 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -48.731 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: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -515.272345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.272345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.507480 (E_RNA) where: Base-Base interactions energy: -375.595 where: short stacking energy: -147.865 Base-Backbone interact. energy: -0.005 local terms energy: -139.907870 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -44.093 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: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -507.665032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.665032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.077153 (E_RNA) where: Base-Base interactions energy: -360.609 where: short stacking energy: -138.286 Base-Backbone interact. energy: -0.143 local terms energy: -147.936218 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -507.155203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.155203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.381890 (E_RNA) where: Base-Base interactions energy: -356.022 where: short stacking energy: -139.502 Base-Backbone interact. energy: -0.001 local terms energy: -151.359076 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -457.643310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.643310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.011305 (E_RNA) where: Base-Base interactions energy: -334.832 where: short stacking energy: -122.066 Base-Backbone interact. energy: -0.135 local terms energy: -124.044764 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -490.412441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.412441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.801677 (E_RNA) where: Base-Base interactions energy: -352.106 where: short stacking energy: -136.685 Base-Backbone interact. energy: -0.126 local terms energy: -138.569798 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -468.210539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.210539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.938441 (E_RNA) where: Base-Base interactions energy: -332.280 where: short stacking energy: -120.042 Base-Backbone interact. energy: -0.064 local terms energy: -136.594009 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -435.232682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.232682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.345876 (E_RNA) where: Base-Base interactions energy: -319.046 where: short stacking energy: -124.885 Base-Backbone interact. energy: -0.011 local terms energy: -118.289195 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -540.464961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.464961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.645461 (E_RNA) where: Base-Base interactions energy: -381.088 where: short stacking energy: -148.519 Base-Backbone interact. energy: -0.493 local terms energy: -159.065237 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -531.767677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.767677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.879243 (E_RNA) where: Base-Base interactions energy: -380.376 where: short stacking energy: -148.702 Base-Backbone interact. energy: 0.207 local terms energy: -151.710121 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -46.294 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: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -524.630219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.630219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.259634 (E_RNA) where: Base-Base interactions energy: -375.832 where: short stacking energy: -152.082 Base-Backbone interact. energy: -0.124 local terms energy: -149.303541 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -47.262 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: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -532.907300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.907300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.249067 (E_RNA) where: Base-Base interactions energy: -372.472 where: short stacking energy: -150.773 Base-Backbone interact. energy: -0.327 local terms energy: -160.450180 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -500.810319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.810319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.788952 (E_RNA) where: Base-Base interactions energy: -364.650 where: short stacking energy: -143.326 Base-Backbone interact. energy: -0.001 local terms energy: -137.564543 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -45.187 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -500.637650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.637650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.263671 (E_RNA) where: Base-Base interactions energy: -357.895 where: short stacking energy: -138.504 Base-Backbone interact. energy: 0.029 local terms energy: -143.397120 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -482.868497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.868497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.374836 (E_RNA) where: Base-Base interactions energy: -345.970 where: short stacking energy: -129.567 Base-Backbone interact. energy: -0.105 local terms energy: -137.847106 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -474.964428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.964428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.386699 (E_RNA) where: Base-Base interactions energy: -341.136 where: short stacking energy: -131.019 Base-Backbone interact. energy: -0.164 local terms energy: -134.369781 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -484.312026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.312026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.755143 (E_RNA) where: Base-Base interactions energy: -351.061 where: short stacking energy: -136.468 Base-Backbone interact. energy: 0.070 local terms energy: -133.764267 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -43.143 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -444.464169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.464169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.885477 (E_RNA) where: Base-Base interactions energy: -341.572 where: short stacking energy: -137.346 Base-Backbone interact. energy: -0.033 local terms energy: -103.280682 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -547.152288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.152288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.412287 (E_RNA) where: Base-Base interactions energy: -379.214 where: short stacking energy: -153.744 Base-Backbone interact. energy: -0.000 local terms energy: -168.197980 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.921 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: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -535.388902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.388902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.604564 (E_RNA) where: Base-Base interactions energy: -383.115 where: short stacking energy: -151.752 Base-Backbone interact. energy: -0.004 local terms energy: -152.485083 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -536.770883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.770883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.859434 (E_RNA) where: Base-Base interactions energy: -374.589 where: short stacking energy: -149.804 Base-Backbone interact. energy: -0.001 local terms energy: -162.269903 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -525.352832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.352832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.464184 (E_RNA) where: Base-Base interactions energy: -368.182 where: short stacking energy: -144.585 Base-Backbone interact. energy: -0.099 local terms energy: -157.182870 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -46.576 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: 341 Temperature: 1.100000 Total energy: -506.266106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.266106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.458428 (E_RNA) where: Base-Base interactions energy: -350.090 where: short stacking energy: -135.582 Base-Backbone interact. energy: -0.205 local terms energy: -156.163890 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -48.215 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: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -519.265600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.265600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.358185 (E_RNA) where: Base-Base interactions energy: -364.635 where: short stacking energy: -142.360 Base-Backbone interact. energy: -0.001 local terms energy: -154.722703 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -488.678857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.678857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.954125 (E_RNA) where: Base-Base interactions energy: -343.807 where: short stacking energy: -127.925 Base-Backbone interact. energy: -0.007 local terms energy: -145.140216 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -479.766366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.766366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.377035 (E_RNA) where: Base-Base interactions energy: -341.987 where: short stacking energy: -137.442 Base-Backbone interact. energy: -0.018 local terms energy: -138.785537 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -467.566648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.566648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.027170 (E_RNA) where: Base-Base interactions energy: -326.027 where: short stacking energy: -122.884 Base-Backbone interact. energy: 2.037 local terms energy: -144.037131 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -42.739 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: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -437.371365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.371365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.408535 (E_RNA) where: Base-Base interactions energy: -307.222 where: short stacking energy: -114.324 Base-Backbone interact. energy: -0.073 local terms energy: -131.113531 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -39.256 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: 342 Temperature: 0.900000 Total energy: -551.776286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.776286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.093876 (E_RNA) where: Base-Base interactions energy: -384.902 where: short stacking energy: -157.537 Base-Backbone interact. energy: -0.042 local terms energy: -167.150053 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -528.029535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.029535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.769914 (E_RNA) where: Base-Base interactions energy: -375.405 where: short stacking energy: -150.627 Base-Backbone interact. energy: -0.045 local terms energy: -153.320303 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -522.297087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.297087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.709138 (E_RNA) where: Base-Base interactions energy: -357.804 where: short stacking energy: -140.973 Base-Backbone interact. energy: -0.122 local terms energy: -164.783411 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -516.050298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.050298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.290366 (E_RNA) where: Base-Base interactions energy: -361.859 where: short stacking energy: -139.394 Base-Backbone interact. energy: -0.025 local terms energy: -154.406438 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -44.572 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: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -518.676181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.676181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.888652 (E_RNA) where: Base-Base interactions energy: -364.394 where: short stacking energy: -141.017 Base-Backbone interact. energy: -0.002 local terms energy: -154.492872 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -44.826 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: 342 Temperature: 1.150000 Total energy: -500.880542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.880542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.134281 (E_RNA) where: Base-Base interactions energy: -349.378 where: short stacking energy: -132.377 Base-Backbone interact. energy: -0.005 local terms energy: -151.752007 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -45.956 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: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -498.886143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.886143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.994417 (E_RNA) where: Base-Base interactions energy: -353.868 where: short stacking energy: -129.222 Base-Backbone interact. energy: -0.071 local terms energy: -145.054717 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -489.473824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.473824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.623844 (E_RNA) where: Base-Base interactions energy: -350.162 where: short stacking energy: -136.275 Base-Backbone interact. energy: -0.001 local terms energy: -140.460921 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -434.311894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.311894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.085383 (E_RNA) where: Base-Base interactions energy: -316.676 where: short stacking energy: -118.323 Base-Backbone interact. energy: -0.034 local terms energy: -118.375589 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -42.718 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: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -455.759151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.759151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.627770 (E_RNA) where: Base-Base interactions energy: -339.453 where: short stacking energy: -132.615 Base-Backbone interact. energy: -0.541 local terms energy: -123.237487 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.604 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -543.469187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.469187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.638112 (E_RNA) where: Base-Base interactions energy: -389.955 where: short stacking energy: -154.769 Base-Backbone interact. energy: -0.001 local terms energy: -153.681720 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -47.674 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: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -529.597918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.597918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.160982 (E_RNA) where: Base-Base interactions energy: -370.612 where: short stacking energy: -142.829 Base-Backbone interact. energy: -0.000 local terms energy: -159.630714 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -526.994730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.994730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.534088 (E_RNA) where: Base-Base interactions energy: -361.824 where: short stacking energy: -144.992 Base-Backbone interact. energy: -0.017 local terms energy: -165.693262 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -46.714 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: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -512.088673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.088673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.468903 (E_RNA) where: Base-Base interactions energy: -362.373 where: short stacking energy: -138.677 Base-Backbone interact. energy: -0.002 local terms energy: -151.887829 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.794 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -520.328532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.328532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.548328 (E_RNA) where: Base-Base interactions energy: -368.219 where: short stacking energy: -145.716 Base-Backbone interact. energy: -0.050 local terms energy: -152.279587 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -49.581 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: 343 Temperature: 1.150000 Total energy: -503.517025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.517025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.067741 (E_RNA) where: Base-Base interactions energy: -353.442 where: short stacking energy: -139.404 Base-Backbone interact. energy: -0.001 local terms energy: -150.976578 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -494.336411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.336411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.057472 (E_RNA) where: Base-Base interactions energy: -348.514 where: short stacking energy: -133.894 Base-Backbone interact. energy: -0.041 local terms energy: -146.502481 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -493.700917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.700917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.955013 (E_RNA) where: Base-Base interactions energy: -348.192 where: short stacking energy: -139.570 Base-Backbone interact. energy: -0.006 local terms energy: -145.757482 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -48.137 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: 343 Temperature: 1.300000 Total energy: -423.582476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.582476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.864481 (E_RNA) where: Base-Base interactions energy: -311.316 where: short stacking energy: -106.007 Base-Backbone interact. energy: -0.099 local terms energy: -114.449641 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -12.303 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -464.444982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.444982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.099041 (E_RNA) where: Base-Base interactions energy: -327.604 where: short stacking energy: -123.736 Base-Backbone interact. energy: -0.005 local terms energy: -137.490429 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -539.632725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.632725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.965169 (E_RNA) where: Base-Base interactions energy: -378.561 where: short stacking energy: -145.976 Base-Backbone interact. energy: -0.157 local terms energy: -162.522040 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -525.979446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.979446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.329688 (E_RNA) where: Base-Base interactions energy: -373.355 where: short stacking energy: -148.901 Base-Backbone interact. energy: -0.449 local terms energy: -152.524826 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -47.899 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: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -520.439053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.439053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.522985 (E_RNA) where: Base-Base interactions energy: -375.217 where: short stacking energy: -151.024 Base-Backbone interact. energy: -0.033 local terms energy: -145.273510 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -514.595975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.595975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.774832 (E_RNA) where: Base-Base interactions energy: -359.734 where: short stacking energy: -134.680 Base-Backbone interact. energy: 1.616 local terms energy: -157.902431 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -45.487 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -504.866152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.866152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.182641 (E_RNA) where: Base-Base interactions energy: -354.263 where: short stacking energy: -135.712 Base-Backbone interact. energy: -0.005 local terms energy: -150.914738 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -44.249 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -509.013075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.013075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.253518 (E_RNA) where: Base-Base interactions energy: -361.795 where: short stacking energy: -137.474 Base-Backbone interact. energy: -0.155 local terms energy: -147.303229 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -47.108 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: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -495.872510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.872510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.299984 (E_RNA) where: Base-Base interactions energy: -352.084 where: short stacking energy: -129.469 Base-Backbone interact. energy: -0.049 local terms energy: -144.166824 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -482.362825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.362825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.952484 (E_RNA) where: Base-Base interactions energy: -345.368 where: short stacking energy: -131.888 Base-Backbone interact. energy: -0.195 local terms energy: -137.390073 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -40.806 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: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -433.815852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.815852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.890579 (E_RNA) where: Base-Base interactions energy: -310.959 where: short stacking energy: -115.042 Base-Backbone interact. energy: -0.173 local terms energy: -123.758577 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -39.085 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: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -469.345348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.345348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.901120 (E_RNA) where: Base-Base interactions energy: -344.358 where: short stacking energy: -132.687 Base-Backbone interact. energy: -0.004 local terms energy: -126.742133 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -11.351 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -43.511 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -544.081060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.081060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.268074 (E_RNA) where: Base-Base interactions energy: -378.923 where: short stacking energy: -150.255 Base-Backbone interact. energy: -0.001 local terms energy: -165.760705 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -523.366183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.366183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.620503 (E_RNA) where: Base-Base interactions energy: -364.722 where: short stacking energy: -143.424 Base-Backbone interact. energy: -0.067 local terms energy: -158.830702 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -45.709 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: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -526.309837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.309837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.403837 (E_RNA) where: Base-Base interactions energy: -375.702 where: short stacking energy: -143.434 Base-Backbone interact. energy: -0.003 local terms energy: -150.699074 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -518.626627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.626627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.993561 (E_RNA) where: Base-Base interactions energy: -367.442 where: short stacking energy: -146.369 Base-Backbone interact. energy: -0.001 local terms energy: -151.550753 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -519.938993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.938993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.198545 (E_RNA) where: Base-Base interactions energy: -369.057 where: short stacking energy: -141.453 Base-Backbone interact. energy: -0.000 local terms energy: -153.029989 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.889 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -494.714785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.714785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.951616 (E_RNA) where: Base-Base interactions energy: -352.095 where: short stacking energy: -133.083 Base-Backbone interact. energy: -0.030 local terms energy: -142.826647 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -46.682 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: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -485.022652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.022652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.670560 (E_RNA) where: Base-Base interactions energy: -350.631 where: short stacking energy: -128.573 Base-Backbone interact. energy: -0.011 local terms energy: -135.029188 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -44.617 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: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -490.299505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.299505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.869418 (E_RNA) where: Base-Base interactions energy: -347.170 where: short stacking energy: -133.844 Base-Backbone interact. energy: -0.002 local terms energy: -143.697282 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -43.679 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: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -421.289742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.289742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.807513 (E_RNA) where: Base-Base interactions energy: -292.637 where: short stacking energy: -96.328 Base-Backbone interact. energy: -0.184 local terms energy: -130.986055 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -457.801608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.801608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.068392 (E_RNA) where: Base-Base interactions energy: -329.581 where: short stacking energy: -121.857 Base-Backbone interact. energy: -0.095 local terms energy: -128.392149 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -36.965 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: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -542.479764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.479764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.610473 (E_RNA) where: Base-Base interactions energy: -378.387 where: short stacking energy: -147.040 Base-Backbone interact. energy: -0.004 local terms energy: -164.218661 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -536.227756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.227756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.286728 (E_RNA) where: Base-Base interactions energy: -383.909 where: short stacking energy: -143.474 Base-Backbone interact. energy: -0.005 local terms energy: -152.372503 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -527.896665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.896665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.114026 (E_RNA) where: Base-Base interactions energy: -377.833 where: short stacking energy: -149.478 Base-Backbone interact. energy: 0.713 local terms energy: -151.299243 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -520.290136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.290136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.782842 (E_RNA) where: Base-Base interactions energy: -363.579 where: short stacking energy: -140.209 Base-Backbone interact. energy: -0.002 local terms energy: -157.202087 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -513.088677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.088677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.005891 (E_RNA) where: Base-Base interactions energy: -362.418 where: short stacking energy: -140.742 Base-Backbone interact. energy: -0.273 local terms energy: -151.946625 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -504.269590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.269590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.651320 (E_RNA) where: Base-Base interactions energy: -355.841 where: short stacking energy: -132.426 Base-Backbone interact. energy: -0.043 local terms energy: -148.767807 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -487.186552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.186552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.682577 (E_RNA) where: Base-Base interactions energy: -336.389 where: short stacking energy: -129.331 Base-Backbone interact. energy: -0.003 local terms energy: -151.290718 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -47.455 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: 346 Temperature: 1.250000 Total energy: -483.768998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.768998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.842267 (E_RNA) where: Base-Base interactions energy: -328.961 where: short stacking energy: -116.333 Base-Backbone interact. energy: -0.365 local terms energy: -155.516802 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -474.422782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.422782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.117084 (E_RNA) where: Base-Base interactions energy: -334.043 where: short stacking energy: -131.895 Base-Backbone interact. energy: -0.007 local terms energy: -141.066525 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -427.763271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.763271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.353367 (E_RNA) where: Base-Base interactions energy: -294.437 where: short stacking energy: -110.648 Base-Backbone interact. energy: 1.110 local terms energy: -139.026474 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -31.719 Dist. restrs. and SS energy: 4.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -543.702069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.702069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.031713 (E_RNA) where: Base-Base interactions energy: -385.871 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.001 local terms energy: -158.159682 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -49.429 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: 347 Temperature: 0.950000 Total energy: -533.750164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.750164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.892507 (E_RNA) where: Base-Base interactions energy: -370.813 where: short stacking energy: -144.105 Base-Backbone interact. energy: -0.110 local terms energy: -162.969644 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -52.397 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: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -523.426981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.426981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.953705 (E_RNA) where: Base-Base interactions energy: -359.120 where: short stacking energy: -142.254 Base-Backbone interact. energy: -0.212 local terms energy: -164.622301 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -48.171 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: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -530.304924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.304924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.520683 (E_RNA) where: Base-Base interactions energy: -373.023 where: short stacking energy: -147.114 Base-Backbone interact. energy: -0.012 local terms energy: -157.485463 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -49.310 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: 347 Temperature: 1.100000 Total energy: -509.637374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.637374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.860919 (E_RNA) where: Base-Base interactions energy: -363.281 where: short stacking energy: -147.603 Base-Backbone interact. energy: -0.003 local terms energy: -148.038142 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -494.243724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.243724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.935932 (E_RNA) where: Base-Base interactions energy: -354.125 where: short stacking energy: -135.550 Base-Backbone interact. energy: -0.115 local terms energy: -140.695386 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -493.062803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.062803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.831557 (E_RNA) where: Base-Base interactions energy: -346.195 where: short stacking energy: -139.808 Base-Backbone interact. energy: -0.031 local terms energy: -147.605634 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -48.269 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: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -485.665056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.665056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.395980 (E_RNA) where: Base-Base interactions energy: -349.109 where: short stacking energy: -130.243 Base-Backbone interact. energy: 2.667 local terms energy: -139.953269 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -475.361185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.361185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.229548 (E_RNA) where: Base-Base interactions energy: -343.659 where: short stacking energy: -134.072 Base-Backbone interact. energy: -0.045 local terms energy: -132.832810 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -419.252432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.252432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.228975 (E_RNA) where: Base-Base interactions energy: -296.722 where: short stacking energy: -104.399 Base-Backbone interact. energy: -0.125 local terms energy: -123.381583 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -30.453 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -547.915183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.915183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.272168 (E_RNA) where: Base-Base interactions energy: -383.636 where: short stacking energy: -153.350 Base-Backbone interact. energy: -0.002 local terms energy: -165.173387 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -530.551756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.551756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.568126 (E_RNA) where: Base-Base interactions energy: -378.528 where: short stacking energy: -141.161 Base-Backbone interact. energy: -0.044 local terms energy: -152.995938 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -521.893980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.893980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.274155 (E_RNA) where: Base-Base interactions energy: -367.242 where: short stacking energy: -144.243 Base-Backbone interact. energy: 0.530 local terms energy: -155.561908 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -43.534 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: 348 Temperature: 1.050000 Total energy: -518.386913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.386913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.515769 (E_RNA) where: Base-Base interactions energy: -367.235 where: short stacking energy: -140.959 Base-Backbone interact. energy: -0.001 local terms energy: -151.279735 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -46.049 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: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -502.043274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.043274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.179044 (E_RNA) where: Base-Base interactions energy: -361.375 where: short stacking energy: -139.981 Base-Backbone interact. energy: -0.004 local terms energy: -141.671049 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -494.150177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.150177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.310956 (E_RNA) where: Base-Base interactions energy: -351.446 where: short stacking energy: -134.918 Base-Backbone interact. energy: -0.067 local terms energy: -143.797882 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -41.323 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: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -496.089664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.089664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.302759 (E_RNA) where: Base-Base interactions energy: -352.687 where: short stacking energy: -135.516 Base-Backbone interact. energy: -0.006 local terms energy: -143.609400 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -44.882 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -476.437464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.437464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.260451 (E_RNA) where: Base-Base interactions energy: -339.969 where: short stacking energy: -128.877 Base-Backbone interact. energy: -0.052 local terms energy: -138.840294 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -44.566 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -485.172940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.172940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.666680 (E_RNA) where: Base-Base interactions energy: -342.139 where: short stacking energy: -135.125 Base-Backbone interact. energy: -0.021 local terms energy: -149.860633 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -425.123732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.123732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.915964 (E_RNA) where: Base-Base interactions energy: -297.783 where: short stacking energy: -113.372 Base-Backbone interact. energy: -0.327 local terms energy: -128.806295 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -32.768 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -544.352689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.352689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.446955 (E_RNA) where: Base-Base interactions energy: -384.854 where: short stacking energy: -150.165 Base-Backbone interact. energy: -0.004 local terms energy: -159.588589 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -49.183 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: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -534.877220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.877220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.086124 (E_RNA) where: Base-Base interactions energy: -382.282 where: short stacking energy: -147.645 Base-Backbone interact. energy: 0.155 local terms energy: -152.959944 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -524.454936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.454936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.742546 (E_RNA) where: Base-Base interactions energy: -365.847 where: short stacking energy: -142.319 Base-Backbone interact. energy: -0.245 local terms energy: -158.852599 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -511.681308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.681308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.873050 (E_RNA) where: Base-Base interactions energy: -363.296 where: short stacking energy: -142.990 Base-Backbone interact. energy: -0.048 local terms energy: -153.246310 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.717 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -512.623806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.623806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.852776 (E_RNA) where: Base-Base interactions energy: -363.823 where: short stacking energy: -134.891 Base-Backbone interact. energy: -0.159 local terms energy: -148.871275 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -505.882292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.882292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.373542 (E_RNA) where: Base-Base interactions energy: -362.213 where: short stacking energy: -146.402 Base-Backbone interact. energy: -0.008 local terms energy: -144.153001 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -484.718927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.718927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.257747 (E_RNA) where: Base-Base interactions energy: -354.118 where: short stacking energy: -128.082 Base-Backbone interact. energy: -0.001 local terms energy: -131.138028 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -42.109 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: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -487.367247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.367247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.070518 (E_RNA) where: Base-Base interactions energy: -351.548 where: short stacking energy: -130.450 Base-Backbone interact. energy: -0.013 local terms energy: -136.509336 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -486.526397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.526397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.928652 (E_RNA) where: Base-Base interactions energy: -345.439 where: short stacking energy: -132.791 Base-Backbone interact. energy: -0.090 local terms energy: -141.399520 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -427.020843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.020843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.614850 (E_RNA) where: Base-Base interactions energy: -308.500 where: short stacking energy: -113.993 Base-Backbone interact. energy: -0.636 local terms energy: -118.478744 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -35.178 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: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -538.631885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.631885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.796478 (E_RNA) where: Base-Base interactions energy: -382.014 where: short stacking energy: -149.627 Base-Backbone interact. energy: 1.961 local terms energy: -158.743007 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -530.829281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.829281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.965193 (E_RNA) where: Base-Base interactions energy: -377.588 where: short stacking energy: -150.183 Base-Backbone interact. energy: -0.001 local terms energy: -153.376256 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -48.294 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: 350 Temperature: 1.000000 Total energy: -527.278282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.278282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.389594 (E_RNA) where: Base-Base interactions energy: -367.015 where: short stacking energy: -144.229 Base-Backbone interact. energy: -0.002 local terms energy: -160.372385 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -44.225 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: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -509.219572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.219572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.577109 (E_RNA) where: Base-Base interactions energy: -360.575 where: short stacking energy: -144.261 Base-Backbone interact. energy: -0.044 local terms energy: -150.441225 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -513.747899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.747899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.985241 (E_RNA) where: Base-Base interactions energy: -360.734 where: short stacking energy: -139.859 Base-Backbone interact. energy: -0.050 local terms energy: -153.200424 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -45.716 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: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -494.487237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.487237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.707772 (E_RNA) where: Base-Base interactions energy: -348.569 where: short stacking energy: -132.791 Base-Backbone interact. energy: -0.026 local terms energy: -146.113276 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -44.937 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -501.900626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.900626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.357876 (E_RNA) where: Base-Base interactions energy: -354.286 where: short stacking energy: -136.694 Base-Backbone interact. energy: -0.419 local terms energy: -147.652373 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -47.755 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: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -472.957815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.957815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.440914 (E_RNA) where: Base-Base interactions energy: -334.443 where: short stacking energy: -119.270 Base-Backbone interact. energy: -0.034 local terms energy: -138.963259 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -43.142 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: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -471.697489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.697489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.472345 (E_RNA) where: Base-Base interactions energy: -331.063 where: short stacking energy: -119.672 Base-Backbone interact. energy: -0.004 local terms energy: -141.405495 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -444.815239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.815239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.755445 (E_RNA) where: Base-Base interactions energy: -315.167 where: short stacking energy: -123.968 Base-Backbone interact. energy: -0.933 local terms energy: -129.655842 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -550.987144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.987144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.395062 (E_RNA) where: Base-Base interactions energy: -381.171 where: short stacking energy: -153.803 Base-Backbone interact. energy: -0.002 local terms energy: -170.222056 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -538.451016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.451016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.640045 (E_RNA) where: Base-Base interactions energy: -376.651 where: short stacking energy: -148.885 Base-Backbone interact. energy: -0.015 local terms energy: -161.974552 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -531.408239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.408239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.842338 (E_RNA) where: Base-Base interactions energy: -366.122 where: short stacking energy: -142.199 Base-Backbone interact. energy: -0.733 local terms energy: -164.987275 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -47.556 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: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -517.739610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.739610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.874041 (E_RNA) where: Base-Base interactions energy: -374.614 where: short stacking energy: -141.552 Base-Backbone interact. energy: -0.005 local terms energy: -143.254805 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -46.138 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: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -501.353229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.353229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.619185 (E_RNA) where: Base-Base interactions energy: -353.029 where: short stacking energy: -140.710 Base-Backbone interact. energy: -0.292 local terms energy: -148.297957 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -502.639696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.639696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.823964 (E_RNA) where: Base-Base interactions energy: -359.837 where: short stacking energy: -142.534 Base-Backbone interact. energy: 2.325 local terms energy: -145.312537 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -495.410528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.410528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.665485 (E_RNA) where: Base-Base interactions energy: -351.112 where: short stacking energy: -140.486 Base-Backbone interact. energy: -0.064 local terms energy: -145.334349 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -484.552370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.552370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.218879 (E_RNA) where: Base-Base interactions energy: -343.191 where: short stacking energy: -137.135 Base-Backbone interact. energy: 0.653 local terms energy: -142.777150 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -472.977947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.977947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.204377 (E_RNA) where: Base-Base interactions energy: -348.194 where: short stacking energy: -127.340 Base-Backbone interact. energy: -0.010 local terms energy: -125.154405 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -43.326 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -407.972532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.972532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.168110 (E_RNA) where: Base-Base interactions energy: -302.508 where: short stacking energy: -107.302 Base-Backbone interact. energy: -0.118 local terms energy: -113.542770 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: 8.196 (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: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -544.125963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.125963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.559021 (E_RNA) where: Base-Base interactions energy: -378.869 where: short stacking energy: -146.292 Base-Backbone interact. energy: -0.239 local terms energy: -165.450659 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -534.576922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.576922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.855608 (E_RNA) where: Base-Base interactions energy: -378.298 where: short stacking energy: -148.115 Base-Backbone interact. energy: 1.606 local terms energy: -158.163501 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -528.824547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.824547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.109728 (E_RNA) where: Base-Base interactions energy: -370.808 where: short stacking energy: -147.699 Base-Backbone interact. energy: -0.001 local terms energy: -158.301332 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -47.960 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: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -520.421980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.421980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.596082 (E_RNA) where: Base-Base interactions energy: -362.844 where: short stacking energy: -143.384 Base-Backbone interact. energy: -0.037 local terms energy: -157.715824 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -517.919037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.919037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.098636 (E_RNA) where: Base-Base interactions energy: -376.714 where: short stacking energy: -145.633 Base-Backbone interact. energy: -0.004 local terms energy: -141.380462 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -46.569 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: 352 Temperature: 1.150000 Total energy: -509.000235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.000235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.246951 (E_RNA) where: Base-Base interactions energy: -361.300 where: short stacking energy: -143.305 Base-Backbone interact. energy: -0.004 local terms energy: -148.207149 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -486.732240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.732240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.814073 (E_RNA) where: Base-Base interactions energy: -344.410 where: short stacking energy: -126.302 Base-Backbone interact. energy: -0.026 local terms energy: -142.378419 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -486.960453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.960453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.206389 (E_RNA) where: Base-Base interactions energy: -340.285 where: short stacking energy: -127.009 Base-Backbone interact. energy: -0.002 local terms energy: -147.176693 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -44.311 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -465.397960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.397960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.027535 (E_RNA) where: Base-Base interactions energy: -335.676 where: short stacking energy: -131.561 Base-Backbone interact. energy: -0.016 local terms energy: -131.673785 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -415.889989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.889989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.404265 (E_RNA) where: Base-Base interactions energy: -293.017 where: short stacking energy: -110.376 Base-Backbone interact. energy: -0.516 local terms energy: -126.965617 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 4.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -540.682906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.682906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.850863 (E_RNA) where: Base-Base interactions energy: -383.100 where: short stacking energy: -144.087 Base-Backbone interact. energy: -0.003 local terms energy: -157.748064 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -50.601 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: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -541.636677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.636677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.802086 (E_RNA) where: Base-Base interactions energy: -379.870 where: short stacking energy: -147.568 Base-Backbone interact. energy: -0.297 local terms energy: -161.634804 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -525.164603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.164603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.446456 (E_RNA) where: Base-Base interactions energy: -373.286 where: short stacking energy: -147.940 Base-Backbone interact. energy: -0.008 local terms energy: -152.152757 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -509.402010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.402010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.633748 (E_RNA) where: Base-Base interactions energy: -358.994 where: short stacking energy: -136.738 Base-Backbone interact. energy: -0.592 local terms energy: -150.047528 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -507.880484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.880484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.455680 (E_RNA) where: Base-Base interactions energy: -361.403 where: short stacking energy: -139.701 Base-Backbone interact. energy: -0.007 local terms energy: -147.045764 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -491.196914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.196914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.737608 (E_RNA) where: Base-Base interactions energy: -352.411 where: short stacking energy: -131.804 Base-Backbone interact. energy: 0.288 local terms energy: -139.614622 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -500.619085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.619085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.652081 (E_RNA) where: Base-Base interactions energy: -354.474 where: short stacking energy: -133.781 Base-Backbone interact. energy: -0.001 local terms energy: -146.248320 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -496.837993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.837993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.800522 (E_RNA) where: Base-Base interactions energy: -342.778 where: short stacking energy: -133.383 Base-Backbone interact. energy: -0.002 local terms energy: -155.020123 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -47.339 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: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -463.945716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.945716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.112700 (E_RNA) where: Base-Base interactions energy: -333.564 where: short stacking energy: -122.283 Base-Backbone interact. energy: -0.010 local terms energy: -130.537950 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -42.129 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: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -397.596432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.596432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.022518 (E_RNA) where: Base-Base interactions energy: -281.514 where: short stacking energy: -100.555 Base-Backbone interact. energy: -0.027 local terms energy: -120.482358 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -26.296 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -531.865560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.865560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.063272 (E_RNA) where: Base-Base interactions energy: -368.135 where: short stacking energy: -145.394 Base-Backbone interact. energy: -0.004 local terms energy: -163.923721 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -46.796 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: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -538.832146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.832146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.047108 (E_RNA) where: Base-Base interactions energy: -379.673 where: short stacking energy: -152.886 Base-Backbone interact. energy: -0.165 local terms energy: -159.209203 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -42.934 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: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -537.914878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.914878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.032311 (E_RNA) where: Base-Base interactions energy: -365.519 where: short stacking energy: -145.401 Base-Backbone interact. energy: -0.006 local terms energy: -172.507385 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -515.623004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.623004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.928571 (E_RNA) where: Base-Base interactions energy: -356.823 where: short stacking energy: -137.258 Base-Backbone interact. energy: -0.004 local terms energy: -159.101366 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -44.897 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: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -513.371975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.371975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.782288 (E_RNA) where: Base-Base interactions energy: -361.959 where: short stacking energy: -140.709 Base-Backbone interact. energy: -0.002 local terms energy: -151.821280 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -522.859855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.859855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.356370 (E_RNA) where: Base-Base interactions energy: -363.094 where: short stacking energy: -142.048 Base-Backbone interact. energy: -0.016 local terms energy: -160.246160 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -46.699 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: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -505.551196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.551196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.893262 (E_RNA) where: Base-Base interactions energy: -359.601 where: short stacking energy: -138.531 Base-Backbone interact. energy: -0.001 local terms energy: -146.290675 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -45.634 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: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -485.681629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.681629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.077876 (E_RNA) where: Base-Base interactions energy: -349.932 where: short stacking energy: -134.187 Base-Backbone interact. energy: -0.064 local terms energy: -136.082419 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -469.492895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.492895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.107417 (E_RNA) where: Base-Base interactions energy: -331.355 where: short stacking energy: -129.029 Base-Backbone interact. energy: -0.137 local terms energy: -138.615337 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -43.216 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: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -406.390806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.390806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.283142 (E_RNA) where: Base-Base interactions energy: -295.016 where: short stacking energy: -104.970 Base-Backbone interact. energy: -0.111 local terms energy: -113.156162 where: bonds (distance) C4'-P energy: -11.287 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -543.176488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.176488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.645443 (E_RNA) where: Base-Base interactions energy: -374.608 where: short stacking energy: -147.258 Base-Backbone interact. energy: -0.000 local terms energy: -169.036580 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -536.826960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.826960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.171503 (E_RNA) where: Base-Base interactions energy: -374.477 where: short stacking energy: -150.049 Base-Backbone interact. energy: -0.012 local terms energy: -162.682432 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -534.396772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.396772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.849681 (E_RNA) where: Base-Base interactions energy: -373.003 where: short stacking energy: -148.104 Base-Backbone interact. energy: -0.006 local terms energy: -161.839994 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -52.918 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -517.687668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.687668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.994564 (E_RNA) where: Base-Base interactions energy: -369.756 where: short stacking energy: -146.554 Base-Backbone interact. energy: -0.008 local terms energy: -148.230598 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -44.852 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -511.007144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.007144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.196515 (E_RNA) where: Base-Base interactions energy: -365.287 where: short stacking energy: -142.396 Base-Backbone interact. energy: -0.022 local terms energy: -146.748607 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -44.233 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -501.443762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.443762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.235959 (E_RNA) where: Base-Base interactions energy: -348.851 where: short stacking energy: -142.687 Base-Backbone interact. energy: -0.081 local terms energy: -153.303705 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -46.949 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: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -476.967862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.967862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.580326 (E_RNA) where: Base-Base interactions energy: -336.582 where: short stacking energy: -123.748 Base-Backbone interact. energy: -0.005 local terms energy: -140.993051 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -482.519499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.519499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.984055 (E_RNA) where: Base-Base interactions energy: -339.841 where: short stacking energy: -127.628 Base-Backbone interact. energy: 0.150 local terms energy: -143.987033 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -483.487795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.487795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.224903 (E_RNA) where: Base-Base interactions energy: -354.001 where: short stacking energy: -135.076 Base-Backbone interact. energy: -0.006 local terms energy: -130.217997 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -40.083 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: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -402.351836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.351836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.865006 (E_RNA) where: Base-Base interactions energy: -289.796 where: short stacking energy: -109.918 Base-Backbone interact. energy: -0.709 local terms energy: -114.359492 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -552.895808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.895808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.097228 (E_RNA) where: Base-Base interactions energy: -385.659 where: short stacking energy: -152.455 Base-Backbone interact. energy: -0.001 local terms energy: -167.437484 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -538.917023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.917023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.020835 (E_RNA) where: Base-Base interactions energy: -376.520 where: short stacking energy: -151.839 Base-Backbone interact. energy: -0.043 local terms energy: -162.458128 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -46.627 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: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -535.076848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.076848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.364545 (E_RNA) where: Base-Base interactions energy: -367.034 where: short stacking energy: -147.035 Base-Backbone interact. energy: -0.003 local terms energy: -168.326945 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -49.752 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: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -518.163070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.163070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.356609 (E_RNA) where: Base-Base interactions energy: -360.031 where: short stacking energy: -135.233 Base-Backbone interact. energy: -0.018 local terms energy: -158.307276 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -528.289371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.289371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.633267 (E_RNA) where: Base-Base interactions energy: -371.753 where: short stacking energy: -149.340 Base-Backbone interact. energy: -0.217 local terms energy: -156.663918 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -48.460 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: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -511.949560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.949560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.418833 (E_RNA) where: Base-Base interactions energy: -360.182 where: short stacking energy: -133.802 Base-Backbone interact. energy: -0.586 local terms energy: -151.650613 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -46.792 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: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -489.508196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.508196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.786174 (E_RNA) where: Base-Base interactions energy: -346.638 where: short stacking energy: -129.065 Base-Backbone interact. energy: 0.795 local terms energy: -146.919408 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.975 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -476.810611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.810611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.654860 (E_RNA) where: Base-Base interactions energy: -349.349 where: short stacking energy: -134.632 Base-Backbone interact. energy: -0.057 local terms energy: -128.249183 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -44.790 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: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -483.800519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.800519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.145523 (E_RNA) where: Base-Base interactions energy: -359.369 where: short stacking energy: -143.021 Base-Backbone interact. energy: -0.070 local terms energy: -124.706113 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -387.851495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.851495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.452177 (E_RNA) where: Base-Base interactions energy: -264.644 where: short stacking energy: -98.084 Base-Backbone interact. energy: -0.158 local terms energy: -126.649386 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -546.302050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.302050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.422643 (E_RNA) where: Base-Base interactions energy: -382.222 where: short stacking energy: -152.716 Base-Backbone interact. energy: -0.001 local terms energy: -164.199674 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -536.011108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.011108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.265212 (E_RNA) where: Base-Base interactions energy: -375.044 where: short stacking energy: -143.436 Base-Backbone interact. energy: -0.005 local terms energy: -161.215543 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -49.006 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: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -532.671215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.671215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.796307 (E_RNA) where: Base-Base interactions energy: -375.997 where: short stacking energy: -149.776 Base-Backbone interact. energy: -0.001 local terms energy: -156.798619 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -52.828 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: 357 Temperature: 1.050000 Total energy: -521.778516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.778516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.098616 (E_RNA) where: Base-Base interactions energy: -366.245 where: short stacking energy: -142.133 Base-Backbone interact. energy: -0.004 local terms energy: -155.850271 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -46.283 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: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -514.967481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.967481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.415817 (E_RNA) where: Base-Base interactions energy: -362.242 where: short stacking energy: -141.754 Base-Backbone interact. energy: -0.122 local terms energy: -153.051247 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -505.675647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.675647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.208981 (E_RNA) where: Base-Base interactions energy: -363.880 where: short stacking energy: -142.286 Base-Backbone interact. energy: -0.001 local terms energy: -142.547459 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -508.972528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.972528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.341077 (E_RNA) where: Base-Base interactions energy: -370.012 where: short stacking energy: -143.428 Base-Backbone interact. energy: -0.004 local terms energy: -139.325523 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -487.100833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.100833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.896826 (E_RNA) where: Base-Base interactions energy: -354.889 where: short stacking energy: -132.945 Base-Backbone interact. energy: -0.320 local terms energy: -137.000794 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.313 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -472.324349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.324349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.320592 (E_RNA) where: Base-Base interactions energy: -342.332 where: short stacking energy: -131.751 Base-Backbone interact. energy: -0.004 local terms energy: -130.984709 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -399.102957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.102957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.832903 (E_RNA) where: Base-Base interactions energy: -300.744 where: short stacking energy: -112.396 Base-Backbone interact. energy: 5.471 local terms energy: -105.974555 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -32.256 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -538.148581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.148581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.591004 (E_RNA) where: Base-Base interactions energy: -374.597 where: short stacking energy: -148.943 Base-Backbone interact. energy: -0.007 local terms energy: -163.986975 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -46.276 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: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -539.670383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.670383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.811250 (E_RNA) where: Base-Base interactions energy: -376.700 where: short stacking energy: -150.928 Base-Backbone interact. energy: -0.000 local terms energy: -163.723856 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -525.535662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.535662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.751686 (E_RNA) where: Base-Base interactions energy: -374.002 where: short stacking energy: -149.165 Base-Backbone interact. energy: -0.031 local terms energy: -151.719263 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -47.073 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: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -519.030676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.030676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.152388 (E_RNA) where: Base-Base interactions energy: -367.393 where: short stacking energy: -141.121 Base-Backbone interact. energy: -0.005 local terms energy: -151.753743 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -506.226253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.226253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.499453 (E_RNA) where: Base-Base interactions energy: -369.395 where: short stacking energy: -141.717 Base-Backbone interact. energy: -0.005 local terms energy: -137.408664 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -14.929 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -513.214825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.214825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.811130 (E_RNA) where: Base-Base interactions energy: -365.747 where: short stacking energy: -141.408 Base-Backbone interact. energy: -0.002 local terms energy: -148.061441 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -493.050394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.050394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.157207 (E_RNA) where: Base-Base interactions energy: -348.552 where: short stacking energy: -135.795 Base-Backbone interact. energy: -0.016 local terms energy: -145.589333 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -494.072803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.072803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.537690 (E_RNA) where: Base-Base interactions energy: -351.701 where: short stacking energy: -133.385 Base-Backbone interact. energy: -0.025 local terms energy: -142.812095 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -45.319 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: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -452.842026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.842026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.102690 (E_RNA) where: Base-Base interactions energy: -334.920 where: short stacking energy: -128.359 Base-Backbone interact. energy: 0.153 local terms energy: -118.334969 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -35.274 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: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -400.000090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.000090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.620485 (E_RNA) where: Base-Base interactions energy: -294.739 where: short stacking energy: -99.485 Base-Backbone interact. energy: 0.468 local terms energy: -109.352777 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -26.927 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -536.038522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.038522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.522522 (E_RNA) where: Base-Base interactions energy: -379.984 where: short stacking energy: -149.861 Base-Backbone interact. energy: -0.007 local terms energy: -156.531237 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -545.774188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.774188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.073132 (E_RNA) where: Base-Base interactions energy: -376.666 where: short stacking energy: -149.783 Base-Backbone interact. energy: -0.086 local terms energy: -169.321057 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -529.662078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.662078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.788688 (E_RNA) where: Base-Base interactions energy: -373.988 where: short stacking energy: -151.655 Base-Backbone interact. energy: -0.002 local terms energy: -155.799605 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -46.229 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: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -515.000990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.000990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.255808 (E_RNA) where: Base-Base interactions energy: -359.667 where: short stacking energy: -144.445 Base-Backbone interact. energy: -0.614 local terms energy: -154.975175 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -513.747513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.747513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.194016 (E_RNA) where: Base-Base interactions energy: -366.273 where: short stacking energy: -145.108 Base-Backbone interact. energy: -0.042 local terms energy: -148.127857 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -512.333429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.333429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.710394 (E_RNA) where: Base-Base interactions energy: -361.742 where: short stacking energy: -138.882 Base-Backbone interact. energy: -0.003 local terms energy: -150.965770 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -48.271 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: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -495.105129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.105129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.817828 (E_RNA) where: Base-Base interactions energy: -362.379 where: short stacking energy: -139.929 Base-Backbone interact. energy: -0.245 local terms energy: -133.193144 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -44.477 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: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -470.938358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.938358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.736374 (E_RNA) where: Base-Base interactions energy: -343.560 where: short stacking energy: -136.270 Base-Backbone interact. energy: -0.847 local terms energy: -127.329694 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -481.987980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.987980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.449425 (E_RNA) where: Base-Base interactions energy: -340.450 where: short stacking energy: -129.400 Base-Backbone interact. energy: -0.025 local terms energy: -141.974217 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -42.963 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: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -398.583204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.583204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.974898 (E_RNA) where: Base-Base interactions energy: -303.034 where: short stacking energy: -106.457 Base-Backbone interact. energy: -0.330 local terms energy: -100.611168 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -28.377 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -535.660915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.660915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.838146 (E_RNA) where: Base-Base interactions energy: -384.158 where: short stacking energy: -155.650 Base-Backbone interact. energy: -0.002 local terms energy: -151.862729 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -540.671309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.671309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.796926 (E_RNA) where: Base-Base interactions energy: -381.341 where: short stacking energy: -151.942 Base-Backbone interact. energy: -0.027 local terms energy: -159.428779 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -49.814 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: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -531.174899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.174899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.687792 (E_RNA) where: Base-Base interactions energy: -369.993 where: short stacking energy: -144.832 Base-Backbone interact. energy: -0.003 local terms energy: -161.691623 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -522.583631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.583631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.701019 (E_RNA) where: Base-Base interactions energy: -363.513 where: short stacking energy: -144.888 Base-Backbone interact. energy: -0.001 local terms energy: -159.187344 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -47.583 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: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -529.161984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.161984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.323655 (E_RNA) where: Base-Base interactions energy: -371.543 where: short stacking energy: -146.306 Base-Backbone interact. energy: -0.001 local terms energy: -157.780435 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -49.474 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: 360 Temperature: 1.150000 Total energy: -505.529055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.529055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.866984 (E_RNA) where: Base-Base interactions energy: -362.865 where: short stacking energy: -145.640 Base-Backbone interact. energy: -0.000 local terms energy: -144.541752 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -500.066543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.066543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.969655 (E_RNA) where: Base-Base interactions energy: -356.547 where: short stacking energy: -143.267 Base-Backbone interact. energy: -0.002 local terms energy: -144.420570 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -491.706097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.706097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.858621 (E_RNA) where: Base-Base interactions energy: -345.374 where: short stacking energy: -130.917 Base-Backbone interact. energy: -0.110 local terms energy: -146.893947 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -483.094907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.094907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.485083 (E_RNA) where: Base-Base interactions energy: -349.121 where: short stacking energy: -134.287 Base-Backbone interact. energy: -0.011 local terms energy: -134.353283 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -407.006569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.006569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.324361 (E_RNA) where: Base-Base interactions energy: -295.680 where: short stacking energy: -115.976 Base-Backbone interact. energy: 0.629 local terms energy: -116.273080 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -10.817 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -539.681778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.681778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.120984 (E_RNA) where: Base-Base interactions energy: -375.683 where: short stacking energy: -154.484 Base-Backbone interact. energy: -0.022 local terms energy: -164.416030 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -537.140807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.140807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.384311 (E_RNA) where: Base-Base interactions energy: -384.204 where: short stacking energy: -150.776 Base-Backbone interact. energy: -0.043 local terms energy: -153.136794 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -49.223 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: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -523.133012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.133012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.245545 (E_RNA) where: Base-Base interactions energy: -372.414 where: short stacking energy: -142.976 Base-Backbone interact. energy: 0.711 local terms energy: -151.542327 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -527.893147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.893147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.983232 (E_RNA) where: Base-Base interactions energy: -372.227 where: short stacking energy: -152.423 Base-Backbone interact. energy: -0.282 local terms energy: -155.772307 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -504.551915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.551915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.712133 (E_RNA) where: Base-Base interactions energy: -356.960 where: short stacking energy: -140.258 Base-Backbone interact. energy: -0.113 local terms energy: -147.638947 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -42.704 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: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -511.378096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.378096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.645827 (E_RNA) where: Base-Base interactions energy: -360.610 where: short stacking energy: -144.783 Base-Backbone interact. energy: -0.012 local terms energy: -151.024697 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -45.849 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: 361 Temperature: 1.200000 Total energy: -495.381456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.381456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.903824 (E_RNA) where: Base-Base interactions energy: -345.609 where: short stacking energy: -134.744 Base-Backbone interact. energy: -0.025 local terms energy: -150.269970 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -482.968094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.968094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.529044 (E_RNA) where: Base-Base interactions energy: -356.532 where: short stacking energy: -139.142 Base-Backbone interact. energy: -0.005 local terms energy: -126.991634 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -466.178925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.178925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.602402 (E_RNA) where: Base-Base interactions energy: -320.946 where: short stacking energy: -118.453 Base-Backbone interact. energy: -0.056 local terms energy: -145.600314 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -43.444 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -422.300876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.300876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.176866 (E_RNA) where: Base-Base interactions energy: -297.923 where: short stacking energy: -117.098 Base-Backbone interact. energy: 2.983 local terms energy: -130.921829 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -540.324266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.324266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.646106 (E_RNA) where: Base-Base interactions energy: -378.368 where: short stacking energy: -152.646 Base-Backbone interact. energy: -0.001 local terms energy: -163.389311 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -540.043093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.043093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.170198 (E_RNA) where: Base-Base interactions energy: -375.440 where: short stacking energy: -147.875 Base-Backbone interact. energy: -0.002 local terms energy: -164.728302 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -47.410 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: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -543.488396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.488396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.980523 (E_RNA) where: Base-Base interactions energy: -382.528 where: short stacking energy: -157.720 Base-Backbone interact. energy: -0.001 local terms energy: -161.451982 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -522.311700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.311700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.404968 (E_RNA) where: Base-Base interactions energy: -371.825 where: short stacking energy: -142.916 Base-Backbone interact. energy: -0.001 local terms energy: -150.579007 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -507.263091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.263091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.525277 (E_RNA) where: Base-Base interactions energy: -361.328 where: short stacking energy: -140.565 Base-Backbone interact. energy: -0.384 local terms energy: -145.813627 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -46.540 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: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -512.039476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.039476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.843268 (E_RNA) where: Base-Base interactions energy: -358.122 where: short stacking energy: -141.683 Base-Backbone interact. energy: -0.002 local terms energy: -154.719272 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -493.510409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.510409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.832256 (E_RNA) where: Base-Base interactions energy: -356.823 where: short stacking energy: -140.508 Base-Backbone interact. energy: -0.002 local terms energy: -137.008151 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -44.876 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: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -470.759106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.759106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.740694 (E_RNA) where: Base-Base interactions energy: -336.757 where: short stacking energy: -125.135 Base-Backbone interact. energy: -0.005 local terms energy: -134.979052 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -464.472976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.472976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.886424 (E_RNA) where: Base-Base interactions energy: -341.867 where: short stacking energy: -126.910 Base-Backbone interact. energy: -0.198 local terms energy: -122.820927 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -421.607268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.607268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.515809 (E_RNA) where: Base-Base interactions energy: -301.902 where: short stacking energy: -108.520 Base-Backbone interact. energy: 1.313 local terms energy: -123.086222 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -545.295299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.295299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.396139 (E_RNA) where: Base-Base interactions energy: -384.276 where: short stacking energy: -153.765 Base-Backbone interact. energy: -0.015 local terms energy: -161.607853 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -562.044144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.044144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.363610 (E_RNA) where: Base-Base interactions energy: -387.173 where: short stacking energy: -152.992 Base-Backbone interact. energy: -0.002 local terms energy: -175.188959 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -533.574980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.574980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.706370 (E_RNA) where: Base-Base interactions energy: -369.396 where: short stacking energy: -148.855 Base-Backbone interact. energy: -0.172 local terms energy: -164.139000 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -49.544 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: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -514.507216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.507216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.942200 (E_RNA) where: Base-Base interactions energy: -361.944 where: short stacking energy: -140.254 Base-Backbone interact. energy: -0.640 local terms energy: -152.358538 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -521.400946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.400946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.547882 (E_RNA) where: Base-Base interactions energy: -370.474 where: short stacking energy: -149.235 Base-Backbone interact. energy: -0.004 local terms energy: -151.069594 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -504.998366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.998366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.395793 (E_RNA) where: Base-Base interactions energy: -355.565 where: short stacking energy: -135.966 Base-Backbone interact. energy: -0.006 local terms energy: -150.830482 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -492.800887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.800887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.334229 (E_RNA) where: Base-Base interactions energy: -354.595 where: short stacking energy: -141.549 Base-Backbone interact. energy: -0.007 local terms energy: -138.732550 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -479.562033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.562033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.014274 (E_RNA) where: Base-Base interactions energy: -349.146 where: short stacking energy: -135.880 Base-Backbone interact. energy: -0.023 local terms energy: -130.845306 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -476.009557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.009557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.694591 (E_RNA) where: Base-Base interactions energy: -342.446 where: short stacking energy: -141.312 Base-Backbone interact. energy: -0.067 local terms energy: -134.181637 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -410.132540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.132540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.440977 (E_RNA) where: Base-Base interactions energy: -289.327 where: short stacking energy: -109.765 Base-Backbone interact. energy: -0.412 local terms energy: -121.701405 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -34.506 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: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -535.734306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.734306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.798881 (E_RNA) where: Base-Base interactions energy: -374.758 where: short stacking energy: -145.458 Base-Backbone interact. energy: -0.044 local terms energy: -160.997141 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -47.254 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: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -537.042026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.042026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.104875 (E_RNA) where: Base-Base interactions energy: -372.451 where: short stacking energy: -143.093 Base-Backbone interact. energy: -0.084 local terms energy: -165.039250 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -530.662443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.662443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.845477 (E_RNA) where: Base-Base interactions energy: -372.016 where: short stacking energy: -139.599 Base-Backbone interact. energy: -0.281 local terms energy: -158.548629 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -49.892 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: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -519.192882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.192882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.601511 (E_RNA) where: Base-Base interactions energy: -362.856 where: short stacking energy: -144.953 Base-Backbone interact. energy: -0.002 local terms energy: -156.743567 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -508.851627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.851627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.050827 (E_RNA) where: Base-Base interactions energy: -366.704 where: short stacking energy: -141.315 Base-Backbone interact. energy: -0.004 local terms energy: -143.371501 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -499.783870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.783870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.383080 (E_RNA) where: Base-Base interactions energy: -363.972 where: short stacking energy: -141.386 Base-Backbone interact. energy: -0.001 local terms energy: -137.316262 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -480.105662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.105662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.107861 (E_RNA) where: Base-Base interactions energy: -346.542 where: short stacking energy: -128.997 Base-Backbone interact. energy: 0.683 local terms energy: -135.248948 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -486.130136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.130136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.366509 (E_RNA) where: Base-Base interactions energy: -342.068 where: short stacking energy: -129.070 Base-Backbone interact. energy: -0.619 local terms energy: -143.679176 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -481.349987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.349987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.631717 (E_RNA) where: Base-Base interactions energy: -346.176 where: short stacking energy: -130.683 Base-Backbone interact. energy: -0.322 local terms energy: -136.133476 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -44.836 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -397.750177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.750177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.514081 (E_RNA) where: Base-Base interactions energy: -277.781 where: short stacking energy: -92.629 Base-Backbone interact. energy: 2.565 local terms energy: -126.247073 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -28.269 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -547.735496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.735496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.915032 (E_RNA) where: Base-Base interactions energy: -383.702 where: short stacking energy: -155.267 Base-Backbone interact. energy: -0.002 local terms energy: -164.211093 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -48.317 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: 365 Temperature: 0.950000 Total energy: -537.829173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.829173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.019196 (E_RNA) where: Base-Base interactions energy: -378.470 where: short stacking energy: -150.452 Base-Backbone interact. energy: -0.005 local terms energy: -159.544557 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -530.040298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.040298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.267649 (E_RNA) where: Base-Base interactions energy: -374.663 where: short stacking energy: -142.577 Base-Backbone interact. energy: -0.031 local terms energy: -155.574012 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -521.288648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.288648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.781705 (E_RNA) where: Base-Base interactions energy: -364.924 where: short stacking energy: -144.368 Base-Backbone interact. energy: -0.002 local terms energy: -156.855469 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -527.981248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.981248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.427255 (E_RNA) where: Base-Base interactions energy: -373.586 where: short stacking energy: -148.168 Base-Backbone interact. energy: -0.001 local terms energy: -154.840626 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -501.896559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.896559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.235502 (E_RNA) where: Base-Base interactions energy: -364.490 where: short stacking energy: -135.355 Base-Backbone interact. energy: -0.036 local terms energy: -137.709309 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -490.673595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.673595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.472010 (E_RNA) where: Base-Base interactions energy: -357.463 where: short stacking energy: -138.981 Base-Backbone interact. energy: -0.121 local terms energy: -135.461865 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -480.106847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.106847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.874119 (E_RNA) where: Base-Base interactions energy: -350.233 where: short stacking energy: -139.944 Base-Backbone interact. energy: -0.001 local terms energy: -130.639725 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -45.487 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -470.598588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.598588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.160763 (E_RNA) where: Base-Base interactions energy: -346.655 where: short stacking energy: -128.895 Base-Backbone interact. energy: -0.055 local terms energy: -124.450824 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -404.389715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.389715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.732349 (E_RNA) where: Base-Base interactions energy: -291.629 where: short stacking energy: -104.051 Base-Backbone interact. energy: -1.011 local terms energy: -114.609552 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -30.839 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -538.224818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.224818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.386747 (E_RNA) where: Base-Base interactions energy: -377.297 where: short stacking energy: -148.589 Base-Backbone interact. energy: -0.002 local terms energy: -161.087541 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -48.290 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: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -536.362398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.362398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.516100 (E_RNA) where: Base-Base interactions energy: -377.550 where: short stacking energy: -151.320 Base-Backbone interact. energy: -0.001 local terms energy: -158.965506 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -526.520817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.520817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.639842 (E_RNA) where: Base-Base interactions energy: -381.127 where: short stacking energy: -147.807 Base-Backbone interact. energy: -0.416 local terms energy: -145.097504 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -512.661695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.661695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.113612 (E_RNA) where: Base-Base interactions energy: -366.650 where: short stacking energy: -139.280 Base-Backbone interact. energy: -0.100 local terms energy: -146.363423 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -45.217 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -502.315023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.315023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.783392 (E_RNA) where: Base-Base interactions energy: -358.385 where: short stacking energy: -133.516 Base-Backbone interact. energy: -0.004 local terms energy: -144.394256 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -43.411 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: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -500.647621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.647621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.957429 (E_RNA) where: Base-Base interactions energy: -358.787 where: short stacking energy: -139.214 Base-Backbone interact. energy: -0.006 local terms energy: -142.163948 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -45.716 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: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -485.814281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.814281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.119473 (E_RNA) where: Base-Base interactions energy: -347.941 where: short stacking energy: -124.412 Base-Backbone interact. energy: 0.775 local terms energy: -140.569338 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -485.203415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.203415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.811979 (E_RNA) where: Base-Base interactions energy: -348.216 where: short stacking energy: -133.809 Base-Backbone interact. energy: -0.114 local terms energy: -137.481539 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -42.534 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -472.539001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.539001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.474444 (E_RNA) where: Base-Base interactions energy: -342.778 where: short stacking energy: -134.534 Base-Backbone interact. energy: -0.290 local terms energy: -130.405852 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -413.135450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.135450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.543578 (E_RNA) where: Base-Base interactions energy: -293.684 where: short stacking energy: -106.325 Base-Backbone interact. energy: 0.688 local terms energy: -120.548098 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -33.866 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: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -547.198553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.198553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.421118 (E_RNA) where: Base-Base interactions energy: -379.389 where: short stacking energy: -149.089 Base-Backbone interact. energy: -0.575 local terms energy: -167.457379 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -526.882810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.882810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.019164 (E_RNA) where: Base-Base interactions energy: -372.184 where: short stacking energy: -146.220 Base-Backbone interact. energy: -0.002 local terms energy: -154.833105 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -45.454 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: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -531.944653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.944653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.044938 (E_RNA) where: Base-Base interactions energy: -376.853 where: short stacking energy: -152.528 Base-Backbone interact. energy: -0.001 local terms energy: -155.190703 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -516.516377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.516377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.858501 (E_RNA) where: Base-Base interactions energy: -370.881 where: short stacking energy: -148.069 Base-Backbone interact. energy: -0.008 local terms energy: -145.968989 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -497.713532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.713532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.009089 (E_RNA) where: Base-Base interactions energy: -354.005 where: short stacking energy: -138.661 Base-Backbone interact. energy: -0.137 local terms energy: -143.866722 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -42.564 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: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -509.851967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.851967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.103736 (E_RNA) where: Base-Base interactions energy: -364.662 where: short stacking energy: -149.089 Base-Backbone interact. energy: -0.297 local terms energy: -146.900215 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -486.891812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.891812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.294151 (E_RNA) where: Base-Base interactions energy: -353.600 where: short stacking energy: -138.897 Base-Backbone interact. energy: -0.001 local terms energy: -136.147883 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.455 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -477.523619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.523619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.078339 (E_RNA) where: Base-Base interactions energy: -332.710 where: short stacking energy: -128.000 Base-Backbone interact. energy: -0.124 local terms energy: -145.244587 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -470.643997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.643997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.204484 (E_RNA) where: Base-Base interactions energy: -334.885 where: short stacking energy: -120.511 Base-Backbone interact. energy: -0.020 local terms energy: -136.299293 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -421.737378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.737378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.794880 (E_RNA) where: Base-Base interactions energy: -308.220 where: short stacking energy: -119.139 Base-Backbone interact. energy: -0.230 local terms energy: -114.428201 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -540.510330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.510330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.669837 (E_RNA) where: Base-Base interactions energy: -380.803 where: short stacking energy: -147.768 Base-Backbone interact. energy: -0.037 local terms energy: -162.349056 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.520 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -539.030438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.030438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.265530 (E_RNA) where: Base-Base interactions energy: -382.529 where: short stacking energy: -151.675 Base-Backbone interact. energy: -0.003 local terms energy: -156.733800 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -49.565 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: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -529.399407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.399407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.489525 (E_RNA) where: Base-Base interactions energy: -370.188 where: short stacking energy: -144.071 Base-Backbone interact. energy: -0.143 local terms energy: -159.580559 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.090 (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: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -526.665892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.665892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.331769 (E_RNA) where: Base-Base interactions energy: -368.828 where: short stacking energy: -142.441 Base-Backbone interact. energy: -0.001 local terms energy: -158.502485 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -508.609375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.609375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.858048 (E_RNA) where: Base-Base interactions energy: -355.242 where: short stacking energy: -134.890 Base-Backbone interact. energy: -0.021 local terms energy: -155.435496 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -43.605 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.840 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -502.011556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.011556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.549182 (E_RNA) where: Base-Base interactions energy: -352.877 where: short stacking energy: -138.174 Base-Backbone interact. energy: -0.023 local terms energy: -149.649271 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -44.894 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: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -489.530121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.530121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.909048 (E_RNA) where: Base-Base interactions energy: -345.843 where: short stacking energy: -132.441 Base-Backbone interact. energy: -0.029 local terms energy: -144.036820 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -42.204 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -493.178985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.178985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.547280 (E_RNA) where: Base-Base interactions energy: -355.244 where: short stacking energy: -142.847 Base-Backbone interact. energy: -0.007 local terms energy: -138.296619 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -413.179735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.179735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.363854 (E_RNA) where: Base-Base interactions energy: -292.019 where: short stacking energy: -111.283 Base-Backbone interact. energy: -1.157 local terms energy: -123.930621 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -29.294 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -475.240094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.240094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.325853 (E_RNA) where: Base-Base interactions energy: -340.378 where: short stacking energy: -129.801 Base-Backbone interact. energy: -0.085 local terms energy: -135.367109 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -537.755810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.755810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.907249 (E_RNA) where: Base-Base interactions energy: -374.920 where: short stacking energy: -148.949 Base-Backbone interact. energy: -0.005 local terms energy: -167.763749 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.781 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -529.760548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.760548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.170110 (E_RNA) where: Base-Base interactions energy: -375.610 where: short stacking energy: -151.751 Base-Backbone interact. energy: -0.065 local terms energy: -155.065746 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -531.475714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.475714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.964205 (E_RNA) where: Base-Base interactions energy: -377.837 where: short stacking energy: -150.855 Base-Backbone interact. energy: -0.239 local terms energy: -153.888343 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -514.488936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.488936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.006130 (E_RNA) where: Base-Base interactions energy: -363.738 where: short stacking energy: -139.609 Base-Backbone interact. energy: -0.012 local terms energy: -151.527404 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -506.539720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.539720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.022590 (E_RNA) where: Base-Base interactions energy: -367.329 where: short stacking energy: -143.349 Base-Backbone interact. energy: -0.078 local terms energy: -139.615569 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -48.375 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: 369 Temperature: 1.150000 Total energy: -492.636969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.636969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.907073 (E_RNA) where: Base-Base interactions energy: -345.341 where: short stacking energy: -125.432 Base-Backbone interact. energy: -0.588 local terms energy: -146.978239 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -492.265259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.265259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.578401 (E_RNA) where: Base-Base interactions energy: -354.976 where: short stacking energy: -130.652 Base-Backbone interact. energy: -0.062 local terms energy: -137.539891 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -492.266897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.266897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.470033 (E_RNA) where: Base-Base interactions energy: -354.129 where: short stacking energy: -133.286 Base-Backbone interact. energy: -0.721 local terms energy: -138.620074 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -410.706995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.706995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.656718 (E_RNA) where: Base-Base interactions energy: -294.999 where: short stacking energy: -112.435 Base-Backbone interact. energy: -0.792 local terms energy: -119.866494 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 4.950 (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: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -464.864849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.864849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.645100 (E_RNA) where: Base-Base interactions energy: -340.434 where: short stacking energy: -122.253 Base-Backbone interact. energy: -0.017 local terms energy: -125.194282 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -549.193966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.193966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.410914 (E_RNA) where: Base-Base interactions energy: -381.460 where: short stacking energy: -153.029 Base-Backbone interact. energy: -0.001 local terms energy: -167.950066 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -49.084 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: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -535.175740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.175740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.588279 (E_RNA) where: Base-Base interactions energy: -372.177 where: short stacking energy: -145.378 Base-Backbone interact. energy: -0.001 local terms energy: -163.785285 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -527.876427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.876427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.023195 (E_RNA) where: Base-Base interactions energy: -371.867 where: short stacking energy: -145.796 Base-Backbone interact. energy: -0.003 local terms energy: -156.153090 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -43.848 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: 370 Temperature: 1.050000 Total energy: -529.415139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.415139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.607617 (E_RNA) where: Base-Base interactions energy: -375.723 where: short stacking energy: -146.946 Base-Backbone interact. energy: -0.001 local terms energy: -153.883392 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -48.806 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: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -506.500928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.500928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.040924 (E_RNA) where: Base-Base interactions energy: -355.721 where: short stacking energy: -134.859 Base-Backbone interact. energy: -0.002 local terms energy: -151.318615 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -43.714 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -504.323813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.323813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.826069 (E_RNA) where: Base-Base interactions energy: -356.544 where: short stacking energy: -138.977 Base-Backbone interact. energy: -0.092 local terms energy: -151.768882 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -44.296 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.579 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -512.798698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.798698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.198484 (E_RNA) where: Base-Base interactions energy: -363.396 where: short stacking energy: -140.338 Base-Backbone interact. energy: -0.017 local terms energy: -149.890308 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -498.746171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.746171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.321375 (E_RNA) where: Base-Base interactions energy: -364.612 where: short stacking energy: -135.813 Base-Backbone interact. energy: -0.002 local terms energy: -134.708221 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -42.627 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -456.799414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.799414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.589591 (E_RNA) where: Base-Base interactions energy: -339.029 where: short stacking energy: -124.792 Base-Backbone interact. energy: -0.005 local terms energy: -118.556259 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -39.106 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: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -373.039370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.039370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.796856 (E_RNA) where: Base-Base interactions energy: -278.696 where: short stacking energy: -102.718 Base-Backbone interact. energy: -0.924 local terms energy: -103.176932 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -29.766 Dist. restrs. and SS energy: 9.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -549.986205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.986205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.204016 (E_RNA) where: Base-Base interactions energy: -384.101 where: short stacking energy: -158.362 Base-Backbone interact. energy: -0.001 local terms energy: -166.102268 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -49.617 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: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -533.042272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.042272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.337449 (E_RNA) where: Base-Base interactions energy: -373.038 where: short stacking energy: -148.793 Base-Backbone interact. energy: -0.166 local terms energy: -161.438629 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -520.872861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.872861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.356997 (E_RNA) where: Base-Base interactions energy: -375.096 where: short stacking energy: -146.172 Base-Backbone interact. energy: -0.006 local terms energy: -146.409628 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -525.741200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.741200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.973844 (E_RNA) where: Base-Base interactions energy: -373.096 where: short stacking energy: -149.666 Base-Backbone interact. energy: -0.024 local terms energy: -152.853878 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -51.052 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: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -515.639596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.639596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.870996 (E_RNA) where: Base-Base interactions energy: -356.128 where: short stacking energy: -135.384 Base-Backbone interact. energy: -0.050 local terms energy: -159.693546 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -47.312 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: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -514.750197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.750197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.025913 (E_RNA) where: Base-Base interactions energy: -367.528 where: short stacking energy: -143.677 Base-Backbone interact. energy: -0.005 local terms energy: -147.492892 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -49.833 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: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -502.446948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.446948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.945402 (E_RNA) where: Base-Base interactions energy: -352.453 where: short stacking energy: -129.679 Base-Backbone interact. energy: 1.097 local terms energy: -151.589476 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -488.652641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.652641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.238331 (E_RNA) where: Base-Base interactions energy: -346.200 where: short stacking energy: -138.464 Base-Backbone interact. energy: -0.010 local terms energy: -143.027365 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -470.156875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.156875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.822708 (E_RNA) where: Base-Base interactions energy: -345.504 where: short stacking energy: -130.777 Base-Backbone interact. energy: 0.055 local terms energy: -125.373812 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -395.797443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.797443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.875260 (E_RNA) where: Base-Base interactions energy: -287.895 where: short stacking energy: -103.012 Base-Backbone interact. energy: 0.347 local terms energy: -111.327955 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -549.008954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.008954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.338161 (E_RNA) where: Base-Base interactions energy: -379.448 where: short stacking energy: -154.223 Base-Backbone interact. energy: -0.001 local terms energy: -169.936874 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -530.429105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.429105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.661777 (E_RNA) where: Base-Base interactions energy: -371.024 where: short stacking energy: -148.047 Base-Backbone interact. energy: -0.343 local terms energy: -159.553485 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -528.344298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.344298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.473703 (E_RNA) where: Base-Base interactions energy: -376.974 where: short stacking energy: -144.710 Base-Backbone interact. energy: -0.002 local terms energy: -151.497319 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -45.458 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: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -504.644518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.644518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.706788 (E_RNA) where: Base-Base interactions energy: -354.852 where: short stacking energy: -136.267 Base-Backbone interact. energy: -0.029 local terms energy: -149.956606 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -515.239213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.239213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.522247 (E_RNA) where: Base-Base interactions energy: -373.476 where: short stacking energy: -152.118 Base-Backbone interact. energy: -0.035 local terms energy: -142.010457 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -513.197011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.197011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.610312 (E_RNA) where: Base-Base interactions energy: -365.737 where: short stacking energy: -152.364 Base-Backbone interact. energy: -0.004 local terms energy: -147.870073 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -47.940 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: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -480.256945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.256945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.560866 (E_RNA) where: Base-Base interactions energy: -352.329 where: short stacking energy: -136.651 Base-Backbone interact. energy: -0.008 local terms energy: -128.223800 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -513.245600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.245600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.395448 (E_RNA) where: Base-Base interactions energy: -373.104 where: short stacking energy: -148.124 Base-Backbone interact. energy: -0.016 local terms energy: -140.276058 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -47.968 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: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -479.007885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.007885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.370200 (E_RNA) where: Base-Base interactions energy: -346.208 where: short stacking energy: -133.393 Base-Backbone interact. energy: -0.008 local terms energy: -133.153834 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -45.080 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: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -384.977764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.977764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.899146 (E_RNA) where: Base-Base interactions energy: -270.028 where: short stacking energy: -103.010 Base-Backbone interact. energy: -0.479 local terms energy: -122.996712 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -32.338 Dist. restrs. and SS energy: 7.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -543.279822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.279822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.454461 (E_RNA) where: Base-Base interactions energy: -375.897 where: short stacking energy: -152.514 Base-Backbone interact. energy: -0.024 local terms energy: -167.836718 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -537.807972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.807972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.221331 (E_RNA) where: Base-Base interactions energy: -378.718 where: short stacking energy: -155.064 Base-Backbone interact. energy: -0.002 local terms energy: -159.501957 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -49.770 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: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -535.718168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.718168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.991305 (E_RNA) where: Base-Base interactions energy: -369.225 where: short stacking energy: -144.394 Base-Backbone interact. energy: -0.001 local terms energy: -166.765158 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -529.853055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.853055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.953816 (E_RNA) where: Base-Base interactions energy: -372.145 where: short stacking energy: -140.509 Base-Backbone interact. energy: -0.014 local terms energy: -157.794972 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -47.241 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: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -508.578494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.578494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.866560 (E_RNA) where: Base-Base interactions energy: -356.951 where: short stacking energy: -139.327 Base-Backbone interact. energy: -0.002 local terms energy: -151.913343 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -43.911 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: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -506.330447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.330447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.780248 (E_RNA) where: Base-Base interactions energy: -356.665 where: short stacking energy: -144.053 Base-Backbone interact. energy: -0.007 local terms energy: -150.108257 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -495.215157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.215157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.396021 (E_RNA) where: Base-Base interactions energy: -357.371 where: short stacking energy: -136.160 Base-Backbone interact. energy: -0.596 local terms energy: -137.428671 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -45.787 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: 373 Temperature: 1.250000 Total energy: -472.063120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.063120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.459719 (E_RNA) where: Base-Base interactions energy: -342.000 where: short stacking energy: -132.070 Base-Backbone interact. energy: -0.043 local terms energy: -130.417385 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -488.475487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.475487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.647304 (E_RNA) where: Base-Base interactions energy: -351.908 where: short stacking energy: -141.941 Base-Backbone interact. energy: -0.025 local terms energy: -138.636259 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -45.293 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.922 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -393.966128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.966128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.484741 (E_RNA) where: Base-Base interactions energy: -293.877 where: short stacking energy: -111.863 Base-Backbone interact. energy: 0.856 local terms energy: -106.974474 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -30.259 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -542.589185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.589185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.756712 (E_RNA) where: Base-Base interactions energy: -378.032 where: short stacking energy: -149.388 Base-Backbone interact. energy: -0.006 local terms energy: -164.718835 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -49.276 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: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -540.411251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.411251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.510196 (E_RNA) where: Base-Base interactions energy: -375.520 where: short stacking energy: -141.989 Base-Backbone interact. energy: -0.041 local terms energy: -165.024052 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.099 (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: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -543.280543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.280543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.707411 (E_RNA) where: Base-Base interactions energy: -377.730 where: short stacking energy: -146.995 Base-Backbone interact. energy: -0.122 local terms energy: -166.482682 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -515.956765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.956765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.281735 (E_RNA) where: Base-Base interactions energy: -369.366 where: short stacking energy: -141.208 Base-Backbone interact. energy: -0.102 local terms energy: -146.813872 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -513.382850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.382850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.920630 (E_RNA) where: Base-Base interactions energy: -372.758 where: short stacking energy: -151.267 Base-Backbone interact. energy: -0.008 local terms energy: -141.153868 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -504.627188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.627188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.014483 (E_RNA) where: Base-Base interactions energy: -356.670 where: short stacking energy: -138.664 Base-Backbone interact. energy: -0.049 local terms energy: -148.295690 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -493.740914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.740914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.033006 (E_RNA) where: Base-Base interactions energy: -347.652 where: short stacking energy: -131.673 Base-Backbone interact. energy: -0.010 local terms energy: -146.371390 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -481.468232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.468232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.665229 (E_RNA) where: Base-Base interactions energy: -340.758 where: short stacking energy: -127.493 Base-Backbone interact. energy: -0.069 local terms energy: -140.837757 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -39.739 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: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -494.981678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.981678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.906228 (E_RNA) where: Base-Base interactions energy: -352.688 where: short stacking energy: -132.789 Base-Backbone interact. energy: -0.004 local terms energy: -143.214010 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -48.040 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: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -391.053339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.053339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.200426 (E_RNA) where: Base-Base interactions energy: -276.250 where: short stacking energy: -100.002 Base-Backbone interact. energy: -0.944 local terms energy: -120.216824 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -29.802 Dist. restrs. and SS energy: 6.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -546.546204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.546204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.594643 (E_RNA) where: Base-Base interactions energy: -385.541 where: short stacking energy: -147.905 Base-Backbone interact. energy: -0.003 local terms energy: -161.051392 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -534.125928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.125928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.675858 (E_RNA) where: Base-Base interactions energy: -380.490 where: short stacking energy: -153.402 Base-Backbone interact. energy: -0.258 local terms energy: -153.927298 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -49.370 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: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -530.658425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.658425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.867484 (E_RNA) where: Base-Base interactions energy: -371.367 where: short stacking energy: -141.938 Base-Backbone interact. energy: -0.008 local terms energy: -159.690307 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.209 (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: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -527.142656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.142656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.248395 (E_RNA) where: Base-Base interactions energy: -377.094 where: short stacking energy: -147.408 Base-Backbone interact. energy: -0.242 local terms energy: -150.171283 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -505.998312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.998312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.361666 (E_RNA) where: Base-Base interactions energy: -355.942 where: short stacking energy: -137.491 Base-Backbone interact. energy: -0.137 local terms energy: -150.282216 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -503.814516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.814516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.197917 (E_RNA) where: Base-Base interactions energy: -359.965 where: short stacking energy: -138.259 Base-Backbone interact. energy: -0.005 local terms energy: -144.227863 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -46.006 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: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -498.508944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.508944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.686226 (E_RNA) where: Base-Base interactions energy: -351.680 where: short stacking energy: -134.246 Base-Backbone interact. energy: -0.008 local terms energy: -148.378360 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -498.130692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.130692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.586669 (E_RNA) where: Base-Base interactions energy: -347.768 where: short stacking energy: -136.409 Base-Backbone interact. energy: -0.005 local terms energy: -150.813512 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -43.881 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -485.549425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.549425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.096113 (E_RNA) where: Base-Base interactions energy: -348.653 where: short stacking energy: -133.262 Base-Backbone interact. energy: -0.102 local terms energy: -137.340971 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -43.663 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -382.173378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.173378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.447081 (E_RNA) where: Base-Base interactions energy: -290.005 where: short stacking energy: -98.030 Base-Backbone interact. energy: 2.419 local terms energy: -96.860750 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -24.074 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: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -546.721054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.721054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.950708 (E_RNA) where: Base-Base interactions energy: -375.232 where: short stacking energy: -148.490 Base-Backbone interact. energy: -0.154 local terms energy: -172.131445 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -541.773792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.773792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.010127 (E_RNA) where: Base-Base interactions energy: -382.591 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.001 local terms energy: -159.418081 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -52.989 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -547.416222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.416222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.694507 (E_RNA) where: Base-Base interactions energy: -379.333 where: short stacking energy: -155.119 Base-Backbone interact. energy: -0.000 local terms energy: -168.420416 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -524.534559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.534559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.650617 (E_RNA) where: Base-Base interactions energy: -374.073 where: short stacking energy: -145.869 Base-Backbone interact. energy: -0.008 local terms energy: -150.569973 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -516.453408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.453408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.714243 (E_RNA) where: Base-Base interactions energy: -364.696 where: short stacking energy: -146.366 Base-Backbone interact. energy: 0.169 local terms energy: -152.187648 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -45.821 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: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -497.585287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.585287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.946940 (E_RNA) where: Base-Base interactions energy: -349.771 where: short stacking energy: -132.181 Base-Backbone interact. energy: -0.004 local terms energy: -148.172336 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -503.378814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.378814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.177155 (E_RNA) where: Base-Base interactions energy: -359.702 where: short stacking energy: -139.985 Base-Backbone interact. energy: -0.136 local terms energy: -144.339208 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -497.802243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.802243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.610608 (E_RNA) where: Base-Base interactions energy: -353.351 where: short stacking energy: -137.280 Base-Backbone interact. energy: -0.002 local terms energy: -145.257787 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -496.335591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.335591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.377586 (E_RNA) where: Base-Base interactions energy: -355.930 where: short stacking energy: -137.639 Base-Backbone interact. energy: -0.008 local terms energy: -141.439454 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -369.046937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.046937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.638711 (E_RNA) where: Base-Base interactions energy: -276.589 where: short stacking energy: -98.851 Base-Backbone interact. energy: 1.306 local terms energy: -97.355892 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -20.581 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -543.625025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.625025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.720633 (E_RNA) where: Base-Base interactions energy: -377.593 where: short stacking energy: -145.743 Base-Backbone interact. energy: -0.005 local terms energy: -166.122430 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -48.223 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: 377 Temperature: 0.950000 Total energy: -531.827461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.827461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.004857 (E_RNA) where: Base-Base interactions energy: -374.754 where: short stacking energy: -143.694 Base-Backbone interact. energy: -0.009 local terms energy: -157.241041 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -525.255999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.255999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.848137 (E_RNA) where: Base-Base interactions energy: -368.295 where: short stacking energy: -145.924 Base-Backbone interact. energy: -0.094 local terms energy: -157.459210 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -49.382 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: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -529.694972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.694972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.404777 (E_RNA) where: Base-Base interactions energy: -369.015 where: short stacking energy: -145.006 Base-Backbone interact. energy: -0.088 local terms energy: -161.301575 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -46.869 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: 5, replica: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -520.736591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.736591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.032547 (E_RNA) where: Base-Base interactions energy: -369.438 where: short stacking energy: -149.860 Base-Backbone interact. energy: -0.050 local terms energy: -153.268628 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -505.761817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.761817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.194023 (E_RNA) where: Base-Base interactions energy: -361.341 where: short stacking energy: -140.931 Base-Backbone interact. energy: -0.054 local terms energy: -144.799135 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -505.182458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.182458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.254392 (E_RNA) where: Base-Base interactions energy: -363.411 where: short stacking energy: -140.070 Base-Backbone interact. energy: -0.550 local terms energy: -141.293819 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -47.434 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: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -480.759390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.759390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.196463 (E_RNA) where: Base-Base interactions energy: -349.989 where: short stacking energy: -132.586 Base-Backbone interact. energy: -0.025 local terms energy: -132.600260 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -482.867818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.867818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.059828 (E_RNA) where: Base-Base interactions energy: -351.432 where: short stacking energy: -133.568 Base-Backbone interact. energy: -0.016 local terms energy: -131.611992 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -367.091321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.091321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.783779 (E_RNA) where: Base-Base interactions energy: -254.135 where: short stacking energy: -89.537 Base-Backbone interact. energy: -0.592 local terms energy: -117.452501 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -26.543 Dist. restrs. and SS energy: 4.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -557.226247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.226247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.436613 (E_RNA) where: Base-Base interactions energy: -389.076 where: short stacking energy: -156.277 Base-Backbone interact. energy: -0.089 local terms energy: -168.271147 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -49.467 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: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -541.872605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.872605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.940053 (E_RNA) where: Base-Base interactions energy: -378.037 where: short stacking energy: -150.464 Base-Backbone interact. energy: -0.004 local terms energy: -163.899719 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -525.642837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.642837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.844092 (E_RNA) where: Base-Base interactions energy: -367.770 where: short stacking energy: -139.350 Base-Backbone interact. energy: -0.003 local terms energy: -160.497800 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.427 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -514.784280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.784280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.855914 (E_RNA) where: Base-Base interactions energy: -361.562 where: short stacking energy: -139.182 Base-Backbone interact. energy: -0.002 local terms energy: -153.292736 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -508.766023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.766023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.173865 (E_RNA) where: Base-Base interactions energy: -359.393 where: short stacking energy: -138.335 Base-Backbone interact. energy: 0.105 local terms energy: -149.885844 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -44.392 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: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -505.443257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.443257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.919505 (E_RNA) where: Base-Base interactions energy: -362.952 where: short stacking energy: -144.260 Base-Backbone interact. energy: -0.001 local terms energy: -142.966067 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -490.047321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.047321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.163515 (E_RNA) where: Base-Base interactions energy: -362.045 where: short stacking energy: -142.675 Base-Backbone interact. energy: -0.283 local terms energy: -127.836308 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -42.574 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: 378 Temperature: 1.250000 Total energy: -502.688752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.688752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.152352 (E_RNA) where: Base-Base interactions energy: -361.245 where: short stacking energy: -138.346 Base-Backbone interact. energy: -0.178 local terms energy: -141.729454 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -45.031 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: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -484.392771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.392771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.622894 (E_RNA) where: Base-Base interactions energy: -343.259 where: short stacking energy: -126.498 Base-Backbone interact. energy: -0.157 local terms energy: -141.206926 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -363.950065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.950065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.573066 (E_RNA) where: Base-Base interactions energy: -245.793 where: short stacking energy: -83.810 Base-Backbone interact. energy: -0.245 local terms energy: -124.535586 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: 6.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -542.441631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.441631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.655488 (E_RNA) where: Base-Base interactions energy: -386.773 where: short stacking energy: -154.219 Base-Backbone interact. energy: -0.001 local terms energy: -155.881753 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -532.049274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.049274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.518127 (E_RNA) where: Base-Base interactions energy: -382.358 where: short stacking energy: -151.760 Base-Backbone interact. energy: -0.170 local terms energy: -149.990695 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -537.850478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.850478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.939785 (E_RNA) where: Base-Base interactions energy: -375.968 where: short stacking energy: -150.775 Base-Backbone interact. energy: -0.001 local terms energy: -161.970675 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -527.718868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.718868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.159856 (E_RNA) where: Base-Base interactions energy: -369.497 where: short stacking energy: -150.735 Base-Backbone interact. energy: -0.006 local terms energy: -158.657556 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -516.580065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.580065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.809670 (E_RNA) where: Base-Base interactions energy: -367.529 where: short stacking energy: -141.419 Base-Backbone interact. energy: -0.010 local terms energy: -149.270446 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -45.312 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: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -496.231282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.231282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.711471 (E_RNA) where: Base-Base interactions energy: -344.161 where: short stacking energy: -135.080 Base-Backbone interact. energy: -0.226 local terms energy: -152.324121 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -47.702 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: 379 Temperature: 1.200000 Total energy: -501.490411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.490411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.859819 (E_RNA) where: Base-Base interactions energy: -361.593 where: short stacking energy: -141.498 Base-Backbone interact. energy: -0.001 local terms energy: -140.265882 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -495.571589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.571589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.016645 (E_RNA) where: Base-Base interactions energy: -347.064 where: short stacking energy: -126.380 Base-Backbone interact. energy: -0.006 local terms energy: -149.689703 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -43.679 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -470.605159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.605159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.874554 (E_RNA) where: Base-Base interactions energy: -340.030 where: short stacking energy: -135.229 Base-Backbone interact. energy: -0.615 local terms energy: -130.230371 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -41.300 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: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -376.237743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.237743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.090475 (E_RNA) where: Base-Base interactions energy: -257.144 where: short stacking energy: -89.322 Base-Backbone interact. energy: -0.698 local terms energy: -128.248129 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -26.997 Dist. restrs. and SS energy: 9.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -540.343681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.343681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.609651 (E_RNA) where: Base-Base interactions energy: -376.682 where: short stacking energy: -146.308 Base-Backbone interact. energy: -0.008 local terms energy: -164.119219 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -538.855280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.855280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.993429 (E_RNA) where: Base-Base interactions energy: -384.991 where: short stacking energy: -153.772 Base-Backbone interact. energy: -0.065 local terms energy: -153.937633 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -50.640 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: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -533.487086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.487086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.747253 (E_RNA) where: Base-Base interactions energy: -374.635 where: short stacking energy: -143.860 Base-Backbone interact. energy: -0.001 local terms energy: -159.111988 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -48.824 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: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -522.535198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.535198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.915208 (E_RNA) where: Base-Base interactions energy: -369.710 where: short stacking energy: -148.675 Base-Backbone interact. energy: -0.001 local terms energy: -153.204950 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -517.746886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.746886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.402027 (E_RNA) where: Base-Base interactions energy: -365.184 where: short stacking energy: -147.924 Base-Backbone interact. energy: -0.003 local terms energy: -153.215563 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -47.835 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: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -492.100309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.100309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.012910 (E_RNA) where: Base-Base interactions energy: -347.234 where: short stacking energy: -130.337 Base-Backbone interact. energy: 0.136 local terms energy: -145.914955 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -44.618 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -505.439718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.439718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.252905 (E_RNA) where: Base-Base interactions energy: -351.609 where: short stacking energy: -134.393 Base-Backbone interact. energy: -0.004 local terms energy: -154.639245 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -495.458107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.458107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.863990 (E_RNA) where: Base-Base interactions energy: -347.517 where: short stacking energy: -139.279 Base-Backbone interact. energy: -0.001 local terms energy: -148.668757 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -477.065704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.065704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.422114 (E_RNA) where: Base-Base interactions energy: -354.728 where: short stacking energy: -135.166 Base-Backbone interact. energy: -0.009 local terms energy: -122.685671 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -42.112 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -364.914573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.914573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.822016 (E_RNA) where: Base-Base interactions energy: -275.168 where: short stacking energy: -103.053 Base-Backbone interact. energy: -0.579 local terms energy: -99.075111 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: 9.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -539.799620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.799620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.938951 (E_RNA) where: Base-Base interactions energy: -375.325 where: short stacking energy: -150.020 Base-Backbone interact. energy: -0.002 local terms energy: -164.612051 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -542.261970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.261970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.377175 (E_RNA) where: Base-Base interactions energy: -378.564 where: short stacking energy: -147.998 Base-Backbone interact. energy: -0.033 local terms energy: -163.779799 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -49.633 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: 381 Temperature: 1.000000 Total energy: -535.521723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.521723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.767413 (E_RNA) where: Base-Base interactions energy: -380.945 where: short stacking energy: -148.458 Base-Backbone interact. energy: -0.003 local terms energy: -156.697294 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.878 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -505.748221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.748221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.100079 (E_RNA) where: Base-Base interactions energy: -357.908 where: short stacking energy: -134.842 Base-Backbone interact. energy: -0.849 local terms energy: -147.343256 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -512.274637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.274637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.563958 (E_RNA) where: Base-Base interactions energy: -370.737 where: short stacking energy: -147.108 Base-Backbone interact. energy: -0.003 local terms energy: -141.823992 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -512.008913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.008913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.176755 (E_RNA) where: Base-Base interactions energy: -364.578 where: short stacking energy: -143.237 Base-Backbone interact. energy: -0.043 local terms energy: -147.721987 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -494.191495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.191495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.949718 (E_RNA) where: Base-Base interactions energy: -349.108 where: short stacking energy: -133.380 Base-Backbone interact. energy: -0.001 local terms energy: -146.055369 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -484.339741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.339741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.251654 (E_RNA) where: Base-Base interactions energy: -345.256 where: short stacking energy: -135.197 Base-Backbone interact. energy: -0.004 local terms energy: -139.991085 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -43.166 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: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -489.902782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.902782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.213243 (E_RNA) where: Base-Base interactions energy: -348.941 where: short stacking energy: -133.066 Base-Backbone interact. energy: -0.017 local terms energy: -141.255442 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -356.233225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.233225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.804368 (E_RNA) where: Base-Base interactions energy: -258.758 where: short stacking energy: -89.757 Base-Backbone interact. energy: -0.400 local terms energy: -103.542438 where: bonds (distance) C4'-P energy: -10.139 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 5.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -547.137562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.137562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.573295 (E_RNA) where: Base-Base interactions energy: -386.468 where: short stacking energy: -154.483 Base-Backbone interact. energy: -0.002 local terms energy: -161.102771 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -49.863 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: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -532.678023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.678023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.775341 (E_RNA) where: Base-Base interactions energy: -373.838 where: short stacking energy: -153.179 Base-Backbone interact. energy: 0.055 local terms energy: -158.992170 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -530.396883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.396883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.906812 (E_RNA) where: Base-Base interactions energy: -368.088 where: short stacking energy: -148.472 Base-Backbone interact. energy: -0.316 local terms energy: -162.502974 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -52.048 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -499.710102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.710102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.009181 (E_RNA) where: Base-Base interactions energy: -360.050 where: short stacking energy: -137.772 Base-Backbone interact. energy: -0.005 local terms energy: -139.954119 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -516.685459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.685459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.311743 (E_RNA) where: Base-Base interactions energy: -370.579 where: short stacking energy: -143.789 Base-Backbone interact. energy: -0.007 local terms energy: -147.096178 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -507.188743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.188743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.652198 (E_RNA) where: Base-Base interactions energy: -361.562 where: short stacking energy: -140.884 Base-Backbone interact. energy: 0.076 local terms energy: -146.166223 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -46.561 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: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -487.174212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.174212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.990917 (E_RNA) where: Base-Base interactions energy: -359.338 where: short stacking energy: -133.474 Base-Backbone interact. energy: -0.123 local terms energy: -128.530180 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -43.143 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: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -485.415787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.415787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.366574 (E_RNA) where: Base-Base interactions energy: -353.989 where: short stacking energy: -140.784 Base-Backbone interact. energy: -0.011 local terms energy: -132.366500 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -44.841 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: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -481.334589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.334589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.033194 (E_RNA) where: Base-Base interactions energy: -338.909 where: short stacking energy: -123.103 Base-Backbone interact. energy: -0.013 local terms energy: -143.110510 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -43.577 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: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -352.173215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.173215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.044014 (E_RNA) where: Base-Base interactions energy: -250.684 where: short stacking energy: -91.722 Base-Backbone interact. energy: 1.286 local terms energy: -109.646679 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -28.092 Dist. restrs. and SS energy: 6.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -545.003172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.003172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.202151 (E_RNA) where: Base-Base interactions energy: -383.091 where: short stacking energy: -153.010 Base-Backbone interact. energy: 0.503 local terms energy: -162.614752 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -544.855119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.855119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.152066 (E_RNA) where: Base-Base interactions energy: -377.914 where: short stacking energy: -147.262 Base-Backbone interact. energy: -0.002 local terms energy: -167.235956 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -528.064078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.064078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.240877 (E_RNA) where: Base-Base interactions energy: -374.429 where: short stacking energy: -141.110 Base-Backbone interact. energy: -0.098 local terms energy: -153.713075 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -511.174670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.174670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.272321 (E_RNA) where: Base-Base interactions energy: -357.118 where: short stacking energy: -131.743 Base-Backbone interact. energy: -0.006 local terms energy: -154.148418 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -43.282 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -498.362347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.362347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.882788 (E_RNA) where: Base-Base interactions energy: -355.860 where: short stacking energy: -133.233 Base-Backbone interact. energy: 0.070 local terms energy: -143.092947 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -46.278 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: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -499.297995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.297995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.198421 (E_RNA) where: Base-Base interactions energy: -351.808 where: short stacking energy: -133.917 Base-Backbone interact. energy: 0.025 local terms energy: -148.415678 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -494.009123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.009123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.584920 (E_RNA) where: Base-Base interactions energy: -347.198 where: short stacking energy: -133.371 Base-Backbone interact. energy: -0.145 local terms energy: -147.242370 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -487.523709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.523709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.633838 (E_RNA) where: Base-Base interactions energy: -351.006 where: short stacking energy: -132.105 Base-Backbone interact. energy: -0.034 local terms energy: -136.594242 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -479.542004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.542004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.190181 (E_RNA) where: Base-Base interactions energy: -342.824 where: short stacking energy: -128.041 Base-Backbone interact. energy: -0.012 local terms energy: -137.354037 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -43.531 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: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -359.776305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.776305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.034751 (E_RNA) where: Base-Base interactions energy: -256.330 where: short stacking energy: -87.485 Base-Backbone interact. energy: 4.162 local terms energy: -110.866707 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -19.357 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: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -547.587821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.587821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.896361 (E_RNA) where: Base-Base interactions energy: -383.841 where: short stacking energy: -155.399 Base-Backbone interact. energy: -0.001 local terms energy: -164.054248 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -534.397918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.397918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.580024 (E_RNA) where: Base-Base interactions energy: -377.847 where: short stacking energy: -145.136 Base-Backbone interact. energy: -0.043 local terms energy: -156.690590 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -48.748 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: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -531.470743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.470743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.724339 (E_RNA) where: Base-Base interactions energy: -378.763 where: short stacking energy: -156.931 Base-Backbone interact. energy: -0.002 local terms energy: -152.959450 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -511.316053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.316053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.698840 (E_RNA) where: Base-Base interactions energy: -359.133 where: short stacking energy: -141.253 Base-Backbone interact. energy: -0.921 local terms energy: -151.644840 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -510.457166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.457166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.721104 (E_RNA) where: Base-Base interactions energy: -361.968 where: short stacking energy: -145.726 Base-Backbone interact. energy: -0.011 local terms energy: -148.742581 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -490.496100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.496100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.255424 (E_RNA) where: Base-Base interactions energy: -349.914 where: short stacking energy: -124.193 Base-Backbone interact. energy: -0.055 local terms energy: -141.286167 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -42.028 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: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -495.388300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.388300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.668017 (E_RNA) where: Base-Base interactions energy: -346.257 where: short stacking energy: -133.426 Base-Backbone interact. energy: -0.060 local terms energy: -149.350684 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -44.743 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -487.712072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.712072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.066033 (E_RNA) where: Base-Base interactions energy: -352.730 where: short stacking energy: -134.738 Base-Backbone interact. energy: -0.024 local terms energy: -135.643411 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -482.467540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.467540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.960368 (E_RNA) where: Base-Base interactions energy: -336.371 where: short stacking energy: -126.560 Base-Backbone interact. energy: -0.357 local terms energy: -146.232182 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -340.549887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.549887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.434132 (E_RNA) where: Base-Base interactions energy: -237.915 where: short stacking energy: -74.145 Base-Backbone interact. energy: 2.663 local terms energy: -109.653636 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -21.294 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -547.260699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.260699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.672697 (E_RNA) where: Base-Base interactions energy: -375.366 where: short stacking energy: -150.161 Base-Backbone interact. energy: -0.003 local terms energy: -172.304087 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -536.156755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.156755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.205749 (E_RNA) where: Base-Base interactions energy: -369.084 where: short stacking energy: -147.532 Base-Backbone interact. energy: -0.001 local terms energy: -167.120485 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -521.577222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.577222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.956648 (E_RNA) where: Base-Base interactions energy: -377.783 where: short stacking energy: -149.831 Base-Backbone interact. energy: -0.002 local terms energy: -144.172190 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -516.851189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.851189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.265967 (E_RNA) where: Base-Base interactions energy: -366.968 where: short stacking energy: -144.797 Base-Backbone interact. energy: -0.039 local terms energy: -150.258520 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -48.178 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: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -518.219149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.219149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.371035 (E_RNA) where: Base-Base interactions energy: -371.959 where: short stacking energy: -147.539 Base-Backbone interact. energy: -0.092 local terms energy: -146.319749 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -48.750 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: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -508.106262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.106262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.217780 (E_RNA) where: Base-Base interactions energy: -365.420 where: short stacking energy: -149.924 Base-Backbone interact. energy: -0.028 local terms energy: -142.769827 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -46.325 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: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -494.088999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.088999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.369780 (E_RNA) where: Base-Base interactions energy: -359.064 where: short stacking energy: -138.302 Base-Backbone interact. energy: -0.077 local terms energy: -135.229096 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -507.525706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.525706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.798173 (E_RNA) where: Base-Base interactions energy: -358.689 where: short stacking energy: -142.980 Base-Backbone interact. energy: -0.005 local terms energy: -149.619714 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -498.102060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.102060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.186620 (E_RNA) where: Base-Base interactions energy: -359.346 where: short stacking energy: -133.523 Base-Backbone interact. energy: -0.219 local terms energy: -138.622006 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -44.775 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: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -326.426295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.426295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.247975 (E_RNA) where: Base-Base interactions energy: -238.091 where: short stacking energy: -80.612 Base-Backbone interact. energy: -1.676 local terms energy: -96.618520 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -12.109 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -22.128 Dist. restrs. and SS energy: 9.822 (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: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -545.495597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.495597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.585577 (E_RNA) where: Base-Base interactions energy: -381.454 where: short stacking energy: -156.328 Base-Backbone interact. energy: -0.002 local terms energy: -164.351892 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -539.334910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.334910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.627798 (E_RNA) where: Base-Base interactions energy: -382.930 where: short stacking energy: -153.573 Base-Backbone interact. energy: -0.001 local terms energy: -156.697401 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -512.342442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.342442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.554520 (E_RNA) where: Base-Base interactions energy: -355.117 where: short stacking energy: -138.949 Base-Backbone interact. energy: -0.193 local terms energy: -157.244839 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -507.053063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.053063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.748679 (E_RNA) where: Base-Base interactions energy: -364.364 where: short stacking energy: -138.834 Base-Backbone interact. energy: -0.139 local terms energy: -143.245781 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -506.117837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.117837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.537987 (E_RNA) where: Base-Base interactions energy: -360.930 where: short stacking energy: -135.734 Base-Backbone interact. energy: -0.004 local terms energy: -145.859493 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 0.420 (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: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -508.621616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.621616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.693896 (E_RNA) where: Base-Base interactions energy: -362.827 where: short stacking energy: -145.452 Base-Backbone interact. energy: -0.107 local terms energy: -145.759769 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -500.138888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.138888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.696237 (E_RNA) where: Base-Base interactions energy: -365.581 where: short stacking energy: -147.866 Base-Backbone interact. energy: -0.092 local terms energy: -137.141804 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.119 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -497.495293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.495293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.901118 (E_RNA) where: Base-Base interactions energy: -357.829 where: short stacking energy: -138.301 Base-Backbone interact. energy: -0.001 local terms energy: -140.070971 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -45.831 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: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -485.974951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.974951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.559635 (E_RNA) where: Base-Base interactions energy: -344.716 where: short stacking energy: -138.676 Base-Backbone interact. energy: -0.004 local terms energy: -141.839369 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -327.951402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.951402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.872418 (E_RNA) where: Base-Base interactions energy: -233.149 where: short stacking energy: -88.084 Base-Backbone interact. energy: 1.581 local terms energy: -108.411978 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -23.239 Dist. restrs. and SS energy: 9.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.108 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -546.148638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.148638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.374509 (E_RNA) where: Base-Base interactions energy: -381.731 where: short stacking energy: -147.635 Base-Backbone interact. energy: -0.166 local terms energy: -164.477527 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -51.292 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: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -542.672466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.672466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.079584 (E_RNA) where: Base-Base interactions energy: -382.329 where: short stacking energy: -152.665 Base-Backbone interact. energy: -0.757 local terms energy: -159.993288 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -50.806 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: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -524.226389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.226389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.462101 (E_RNA) where: Base-Base interactions energy: -371.443 where: short stacking energy: -143.250 Base-Backbone interact. energy: -0.022 local terms energy: -152.996835 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -49.195 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: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -525.192079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.192079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.980365 (E_RNA) where: Base-Base interactions energy: -376.959 where: short stacking energy: -150.494 Base-Backbone interact. energy: -0.007 local terms energy: -149.014600 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -497.853451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.853451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.320835 (E_RNA) where: Base-Base interactions energy: -351.474 where: short stacking energy: -136.547 Base-Backbone interact. energy: -0.009 local terms energy: -146.837783 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -46.898 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: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -504.524627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.524627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.779147 (E_RNA) where: Base-Base interactions energy: -353.978 where: short stacking energy: -135.747 Base-Backbone interact. energy: -0.002 local terms energy: -150.799292 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -507.780953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.780953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.075351 (E_RNA) where: Base-Base interactions energy: -368.461 where: short stacking energy: -146.409 Base-Backbone interact. energy: -0.017 local terms energy: -139.597163 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -49.508 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: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -494.761378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.761378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.880556 (E_RNA) where: Base-Base interactions energy: -353.956 where: short stacking energy: -134.109 Base-Backbone interact. energy: -0.003 local terms energy: -140.921654 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -494.145478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.145478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.632210 (E_RNA) where: Base-Base interactions energy: -355.192 where: short stacking energy: -136.437 Base-Backbone interact. energy: 0.344 local terms energy: -139.784253 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -42.793 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -352.079518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.079518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.244261 (E_RNA) where: Base-Base interactions energy: -236.656 where: short stacking energy: -91.937 Base-Backbone interact. energy: 0.716 local terms energy: -128.304725 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -27.755 Dist. restrs. and SS energy: 12.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -545.131219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.131219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.248470 (E_RNA) where: Base-Base interactions energy: -382.371 where: short stacking energy: -153.415 Base-Backbone interact. energy: -0.003 local terms energy: -162.873777 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -538.551563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.551563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.719731 (E_RNA) where: Base-Base interactions energy: -378.317 where: short stacking energy: -147.495 Base-Backbone interact. energy: -0.001 local terms energy: -160.401463 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -521.951013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.951013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.306219 (E_RNA) where: Base-Base interactions energy: -366.501 where: short stacking energy: -144.172 Base-Backbone interact. energy: -0.005 local terms energy: -155.801052 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -522.619617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.619617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.880574 (E_RNA) where: Base-Base interactions energy: -365.658 where: short stacking energy: -144.388 Base-Backbone interact. energy: -0.003 local terms energy: -157.219572 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -50.103 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: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -512.445504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.445504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.938174 (E_RNA) where: Base-Base interactions energy: -354.969 where: short stacking energy: -137.504 Base-Backbone interact. energy: -0.170 local terms energy: -157.798879 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -47.834 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: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -488.160433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.160433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.740556 (E_RNA) where: Base-Base interactions energy: -355.948 where: short stacking energy: -134.128 Base-Backbone interact. energy: -0.162 local terms energy: -132.631066 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -40.101 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: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -492.362601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.362601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.469654 (E_RNA) where: Base-Base interactions energy: -360.348 where: short stacking energy: -135.553 Base-Backbone interact. energy: -0.028 local terms energy: -132.959631 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -499.439280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.439280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.693917 (E_RNA) where: Base-Base interactions energy: -349.419 where: short stacking energy: -131.178 Base-Backbone interact. energy: -0.001 local terms energy: -150.274041 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -48.537 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: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -477.120753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.120753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.941055 (E_RNA) where: Base-Base interactions energy: -344.375 where: short stacking energy: -126.313 Base-Backbone interact. energy: -0.242 local terms energy: -133.323860 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -334.252276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.252276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.126439 (E_RNA) where: Base-Base interactions energy: -234.993 where: short stacking energy: -95.459 Base-Backbone interact. energy: 1.450 local terms energy: -108.583176 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -20.543 Dist. restrs. and SS energy: 7.874 (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: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -537.913472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.913472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.000207 (E_RNA) where: Base-Base interactions energy: -371.426 where: short stacking energy: -150.013 Base-Backbone interact. energy: -0.002 local terms energy: -166.572322 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -47.234 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: 389 Temperature: 0.950000 Total energy: -531.014456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.014456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.154830 (E_RNA) where: Base-Base interactions energy: -378.466 where: short stacking energy: -152.111 Base-Backbone interact. energy: -0.046 local terms energy: -152.643106 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -50.196 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: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -520.988923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.988923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.336052 (E_RNA) where: Base-Base interactions energy: -372.770 where: short stacking energy: -140.986 Base-Backbone interact. energy: -0.043 local terms energy: -148.523205 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -44.835 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: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -514.249907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.249907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.602675 (E_RNA) where: Base-Base interactions energy: -375.360 where: short stacking energy: -145.521 Base-Backbone interact. energy: -0.003 local terms energy: -139.240118 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -506.924412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.924412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.864260 (E_RNA) where: Base-Base interactions energy: -363.099 where: short stacking energy: -141.310 Base-Backbone interact. energy: -0.002 local terms energy: -144.763864 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -508.401500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.401500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.689489 (E_RNA) where: Base-Base interactions energy: -361.439 where: short stacking energy: -136.096 Base-Backbone interact. energy: -0.282 local terms energy: -147.294508 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -499.803519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.803519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.938687 (E_RNA) where: Base-Base interactions energy: -351.132 where: short stacking energy: -131.865 Base-Backbone interact. energy: -0.008 local terms energy: -148.798406 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -483.334435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.334435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.609985 (E_RNA) where: Base-Base interactions energy: -350.466 where: short stacking energy: -136.347 Base-Backbone interact. energy: -0.001 local terms energy: -133.142879 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -43.370 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -471.470989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.470989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.411259 (E_RNA) where: Base-Base interactions energy: -328.486 where: short stacking energy: -123.433 Base-Backbone interact. energy: -0.001 local terms energy: -143.924332 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -316.244862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.244862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.743552 (E_RNA) where: Base-Base interactions energy: -218.208 where: short stacking energy: -66.245 Base-Backbone interact. energy: 0.325 local terms energy: -105.860619 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -19.666 Dist. restrs. and SS energy: 7.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -542.778443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.778443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.933454 (E_RNA) where: Base-Base interactions energy: -377.873 where: short stacking energy: -145.146 Base-Backbone interact. energy: -0.122 local terms energy: -164.938386 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -49.372 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: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -533.374056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.374056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.788599 (E_RNA) where: Base-Base interactions energy: -377.660 where: short stacking energy: -147.568 Base-Backbone interact. energy: -0.158 local terms energy: -155.970037 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -48.310 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: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -526.346028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.346028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.587987 (E_RNA) where: Base-Base interactions energy: -370.016 where: short stacking energy: -150.061 Base-Backbone interact. energy: -0.002 local terms energy: -156.569447 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -42.725 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: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -518.545360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.545360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.275042 (E_RNA) where: Base-Base interactions energy: -364.111 where: short stacking energy: -144.525 Base-Backbone interact. energy: -0.021 local terms energy: -155.142620 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -517.825662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.825662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.517069 (E_RNA) where: Base-Base interactions energy: -364.334 where: short stacking energy: -146.618 Base-Backbone interact. energy: 0.007 local terms energy: -154.190371 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -47.613 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: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -501.027313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.027313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.295460 (E_RNA) where: Base-Base interactions energy: -363.090 where: short stacking energy: -139.754 Base-Backbone interact. energy: -0.062 local terms energy: -138.143666 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -46.519 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: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -488.862042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.862042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.190102 (E_RNA) where: Base-Base interactions energy: -353.894 where: short stacking energy: -136.049 Base-Backbone interact. energy: -0.007 local terms energy: -135.484203 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 0.328 (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: 390 Temperature: 1.250000 Total energy: -456.015017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.015017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.919605 (E_RNA) where: Base-Base interactions energy: -334.812 where: short stacking energy: -124.792 Base-Backbone interact. energy: -0.048 local terms energy: -122.060001 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -469.181927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.181927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.669519 (E_RNA) where: Base-Base interactions energy: -333.794 where: short stacking energy: -120.021 Base-Backbone interact. energy: -0.294 local terms energy: -135.581484 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -40.944 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: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -335.997394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.997394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.185146 (E_RNA) where: Base-Base interactions energy: -240.990 where: short stacking energy: -87.862 Base-Backbone interact. energy: 1.475 local terms energy: -107.670775 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -24.212 Dist. restrs. and SS energy: 11.188 (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: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -554.218910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.218910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.510482 (E_RNA) where: Base-Base interactions energy: -384.542 where: short stacking energy: -151.640 Base-Backbone interact. energy: -0.036 local terms energy: -169.933294 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -51.805 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: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -548.928247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.928247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.595374 (E_RNA) where: Base-Base interactions energy: -380.690 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.004 local terms energy: -168.901728 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -49.251 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: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -520.796699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.796699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.210196 (E_RNA) where: Base-Base interactions energy: -366.657 where: short stacking energy: -145.763 Base-Backbone interact. energy: -0.042 local terms energy: -154.511132 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -46.253 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: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -520.353794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.353794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.021197 (E_RNA) where: Base-Base interactions energy: -365.385 where: short stacking energy: -143.114 Base-Backbone interact. energy: -0.001 local terms energy: -157.339794 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -521.465785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.465785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.679542 (E_RNA) where: Base-Base interactions energy: -371.414 where: short stacking energy: -146.074 Base-Backbone interact. energy: -0.131 local terms energy: -150.134384 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -47.002 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: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -505.998780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.998780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.242543 (E_RNA) where: Base-Base interactions energy: -374.226 where: short stacking energy: -140.013 Base-Backbone interact. energy: -0.002 local terms energy: -132.014324 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -494.742165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.742165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.251757 (E_RNA) where: Base-Base interactions energy: -360.787 where: short stacking energy: -143.206 Base-Backbone interact. energy: -0.006 local terms energy: -134.458816 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -44.659 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -493.174712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.174712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.853056 (E_RNA) where: Base-Base interactions energy: -349.072 where: short stacking energy: -131.416 Base-Backbone interact. energy: -0.031 local terms energy: -144.750563 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -441.682165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.682165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.919412 (E_RNA) where: Base-Base interactions energy: -321.722 where: short stacking energy: -126.741 Base-Backbone interact. energy: -0.041 local terms energy: -121.155743 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -43.654 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -331.938111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.938111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.162221 (E_RNA) where: Base-Base interactions energy: -242.667 where: short stacking energy: -90.925 Base-Backbone interact. energy: -1.073 local terms energy: -100.421737 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -22.029 Dist. restrs. and SS energy: 12.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -543.962036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.962036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.221370 (E_RNA) where: Base-Base interactions energy: -374.000 where: short stacking energy: -148.864 Base-Backbone interact. energy: -0.001 local terms energy: -170.220368 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -48.834 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: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -534.901992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.901992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.180284 (E_RNA) where: Base-Base interactions energy: -378.443 where: short stacking energy: -152.593 Base-Backbone interact. energy: -0.006 local terms energy: -156.730495 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -525.249234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.249234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.361939 (E_RNA) where: Base-Base interactions energy: -375.800 where: short stacking energy: -143.478 Base-Backbone interact. energy: -0.102 local terms energy: -151.603127 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.144 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -518.892190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.892190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.183577 (E_RNA) where: Base-Base interactions energy: -367.386 where: short stacking energy: -141.563 Base-Backbone interact. energy: -0.158 local terms energy: -151.640190 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -43.549 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: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -496.133869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.133869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.810057 (E_RNA) where: Base-Base interactions energy: -357.470 where: short stacking energy: -140.222 Base-Backbone interact. energy: -0.003 local terms energy: -139.337812 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -500.759368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.759368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.982284 (E_RNA) where: Base-Base interactions energy: -357.098 where: short stacking energy: -132.047 Base-Backbone interact. energy: -0.155 local terms energy: -143.729638 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -44.827 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -490.581619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.581619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.023056 (E_RNA) where: Base-Base interactions energy: -346.540 where: short stacking energy: -127.448 Base-Backbone interact. energy: -0.196 local terms energy: -144.287552 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -43.429 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -487.225757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.225757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.514780 (E_RNA) where: Base-Base interactions energy: -341.928 where: short stacking energy: -129.554 Base-Backbone interact. energy: -0.076 local terms energy: -147.111206 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -463.724665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.724665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.921583 (E_RNA) where: Base-Base interactions energy: -336.667 where: short stacking energy: -129.493 Base-Backbone interact. energy: -0.002 local terms energy: -128.251858 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -40.585 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: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -293.612157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.612157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.421392 (E_RNA) where: Base-Base interactions energy: -209.124 where: short stacking energy: -70.410 Base-Backbone interact. energy: 0.750 local terms energy: -92.047228 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -18.829 Dist. restrs. and SS energy: 6.809 (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: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -532.861444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.861444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.029294 (E_RNA) where: Base-Base interactions energy: -373.784 where: short stacking energy: -144.925 Base-Backbone interact. energy: -0.005 local terms energy: -159.240714 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -46.517 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: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -543.663092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.663092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.930606 (E_RNA) where: Base-Base interactions energy: -382.178 where: short stacking energy: -153.353 Base-Backbone interact. energy: -0.019 local terms energy: -161.733517 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -49.361 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: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -525.644896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.644896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.046273 (E_RNA) where: Base-Base interactions energy: -372.161 where: short stacking energy: -146.728 Base-Backbone interact. energy: -0.001 local terms energy: -153.884301 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -46.296 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: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -501.755870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.755870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.156907 (E_RNA) where: Base-Base interactions energy: -354.936 where: short stacking energy: -132.494 Base-Backbone interact. energy: -0.005 local terms energy: -147.215310 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -510.449508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.449508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.042247 (E_RNA) where: Base-Base interactions energy: -355.948 where: short stacking energy: -138.876 Base-Backbone interact. energy: -0.080 local terms energy: -155.013699 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -47.328 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: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -498.404587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.404587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.896970 (E_RNA) where: Base-Base interactions energy: -352.541 where: short stacking energy: -136.817 Base-Backbone interact. energy: -0.035 local terms energy: -146.321567 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -498.841706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.841706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.141058 (E_RNA) where: Base-Base interactions energy: -362.123 where: short stacking energy: -140.624 Base-Backbone interact. energy: -0.291 local terms energy: -136.726940 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -40.298 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: 393 Temperature: 1.250000 Total energy: -476.634413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.634413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.830813 (E_RNA) where: Base-Base interactions energy: -339.067 where: short stacking energy: -129.246 Base-Backbone interact. energy: -0.093 local terms energy: -137.670844 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -42.646 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: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -460.657581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.657581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.512510 (E_RNA) where: Base-Base interactions energy: -328.103 where: short stacking energy: -114.785 Base-Backbone interact. energy: -0.197 local terms energy: -133.211590 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -322.814580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.814580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.486769 (E_RNA) where: Base-Base interactions energy: -233.772 where: short stacking energy: -77.128 Base-Backbone interact. energy: -0.527 local terms energy: -102.187939 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -18.030 Dist. restrs. and SS energy: 13.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -538.319985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.319985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.600617 (E_RNA) where: Base-Base interactions energy: -377.581 where: short stacking energy: -149.899 Base-Backbone interact. energy: -0.001 local terms energy: -161.018856 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -46.131 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: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -525.583225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.583225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.296473 (E_RNA) where: Base-Base interactions energy: -373.140 where: short stacking energy: -141.795 Base-Backbone interact. energy: -0.001 local terms energy: -153.154876 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -524.670052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.670052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.821334 (E_RNA) where: Base-Base interactions energy: -369.547 where: short stacking energy: -150.355 Base-Backbone interact. energy: -0.002 local terms energy: -155.272911 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -46.168 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: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -501.821711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.821711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.978713 (E_RNA) where: Base-Base interactions energy: -349.982 where: short stacking energy: -125.519 Base-Backbone interact. energy: -0.045 local terms energy: -153.257476 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -27.392 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: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -521.259857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.259857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.919379 (E_RNA) where: Base-Base interactions energy: -373.715 where: short stacking energy: -151.730 Base-Backbone interact. energy: -0.002 local terms energy: -148.201760 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -49.671 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: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -494.135670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.135670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.534289 (E_RNA) where: Base-Base interactions energy: -350.708 where: short stacking energy: -137.985 Base-Backbone interact. energy: -0.841 local terms energy: -142.985361 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -47.028 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: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -475.192467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.192467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.008268 (E_RNA) where: Base-Base interactions energy: -333.065 where: short stacking energy: -121.445 Base-Backbone interact. energy: -0.339 local terms energy: -142.603856 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -459.795827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.795827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.139842 (E_RNA) where: Base-Base interactions energy: -335.121 where: short stacking energy: -126.809 Base-Backbone interact. energy: -0.144 local terms energy: -125.875217 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -465.724195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.724195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.228895 (E_RNA) where: Base-Base interactions energy: -334.988 where: short stacking energy: -123.690 Base-Backbone interact. energy: -0.656 local terms energy: -130.584662 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -43.600 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: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -297.909963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.909963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.528494 (E_RNA) where: Base-Base interactions energy: -231.120 where: short stacking energy: -73.737 Base-Backbone interact. energy: -0.153 local terms energy: -83.573394 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -17.807 Dist. restrs. and SS energy: 16.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -544.855708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.855708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.142078 (E_RNA) where: Base-Base interactions energy: -379.221 where: short stacking energy: -146.242 Base-Backbone interact. energy: -0.001 local terms energy: -165.920745 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -47.708 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: 395 Temperature: 0.950000 Total energy: -539.019337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.019337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.404544 (E_RNA) where: Base-Base interactions energy: -367.891 where: short stacking energy: -144.306 Base-Backbone interact. energy: -0.009 local terms energy: -171.504660 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -52.156 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -516.843523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.843523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.045905 (E_RNA) where: Base-Base interactions energy: -367.772 where: short stacking energy: -137.873 Base-Backbone interact. energy: -0.003 local terms energy: -149.270990 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -520.395910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.395910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.650406 (E_RNA) where: Base-Base interactions energy: -363.624 where: short stacking energy: -142.296 Base-Backbone interact. energy: -0.002 local terms energy: -157.024290 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -484.746726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.746726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.416660 (E_RNA) where: Base-Base interactions energy: -350.590 where: short stacking energy: -130.812 Base-Backbone interact. energy: -0.007 local terms energy: -134.820327 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -39.869 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: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -477.783147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.783147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.163538 (E_RNA) where: Base-Base interactions energy: -340.181 where: short stacking energy: -122.964 Base-Backbone interact. energy: -0.033 local terms energy: -137.949337 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -512.217024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.217024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.444327 (E_RNA) where: Base-Base interactions energy: -356.060 where: short stacking energy: -135.284 Base-Backbone interact. energy: -0.001 local terms energy: -156.382526 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -46.411 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: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -481.149365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.149365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.917289 (E_RNA) where: Base-Base interactions energy: -337.927 where: short stacking energy: -133.802 Base-Backbone interact. energy: -0.097 local terms energy: -143.892690 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -43.133 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -462.034297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.034297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.646205 (E_RNA) where: Base-Base interactions energy: -330.938 where: short stacking energy: -121.480 Base-Backbone interact. energy: -0.022 local terms energy: -131.686632 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -312.740487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.740487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.976600 (E_RNA) where: Base-Base interactions energy: -217.666 where: short stacking energy: -87.610 Base-Backbone interact. energy: -1.086 local terms energy: -109.956975 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -20.170 Dist. restrs. and SS energy: 15.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -543.281939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.281939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.690165 (E_RNA) where: Base-Base interactions energy: -384.819 where: short stacking energy: -153.182 Base-Backbone interact. energy: -0.015 local terms energy: -158.855797 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -531.852030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.852030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.029835 (E_RNA) where: Base-Base interactions energy: -381.299 where: short stacking energy: -150.837 Base-Backbone interact. energy: -0.003 local terms energy: -151.698806 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -518.154903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.154903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.448745 (E_RNA) where: Base-Base interactions energy: -361.100 where: short stacking energy: -141.997 Base-Backbone interact. energy: -0.281 local terms energy: -157.067594 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -48.006 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: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -514.701978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.701978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.960129 (E_RNA) where: Base-Base interactions energy: -373.559 where: short stacking energy: -148.319 Base-Backbone interact. energy: -0.007 local terms energy: -141.394417 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -486.251583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.251583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.684878 (E_RNA) where: Base-Base interactions energy: -356.453 where: short stacking energy: -131.360 Base-Backbone interact. energy: -0.089 local terms energy: -130.141986 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -476.669927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.669927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.113336 (E_RNA) where: Base-Base interactions energy: -345.297 where: short stacking energy: -130.042 Base-Backbone interact. energy: -0.150 local terms energy: -131.665913 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -39.362 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: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -492.573116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.573116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.777823 (E_RNA) where: Base-Base interactions energy: -351.681 where: short stacking energy: -127.891 Base-Backbone interact. energy: -0.317 local terms energy: -140.779836 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -486.863355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.863355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.309932 (E_RNA) where: Base-Base interactions energy: -357.309 where: short stacking energy: -136.114 Base-Backbone interact. energy: -0.124 local terms energy: -129.876859 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -41.696 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: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -440.817974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.817974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.318302 (E_RNA) where: Base-Base interactions energy: -314.081 where: short stacking energy: -104.644 Base-Backbone interact. energy: -0.018 local terms energy: -127.219742 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -37.774 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: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -334.077697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.077697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.425536 (E_RNA) where: Base-Base interactions energy: -243.205 where: short stacking energy: -86.618 Base-Backbone interact. energy: 0.394 local terms energy: -97.614584 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -22.951 Dist. restrs. and SS energy: 6.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -537.901428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.901428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.049867 (E_RNA) where: Base-Base interactions energy: -378.184 where: short stacking energy: -146.223 Base-Backbone interact. energy: -0.028 local terms energy: -159.838405 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -536.212114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.212114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.495204 (E_RNA) where: Base-Base interactions energy: -375.242 where: short stacking energy: -146.011 Base-Backbone interact. energy: -0.240 local terms energy: -162.093353 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -536.692884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.692884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.074071 (E_RNA) where: Base-Base interactions energy: -382.601 where: short stacking energy: -153.850 Base-Backbone interact. energy: -0.001 local terms energy: -154.776676 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -516.063472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.063472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.223645 (E_RNA) where: Base-Base interactions energy: -368.928 where: short stacking energy: -142.531 Base-Backbone interact. energy: -0.001 local terms energy: -147.294624 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -42.611 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: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -496.607567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.607567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.180237 (E_RNA) where: Base-Base interactions energy: -350.053 where: short stacking energy: -137.741 Base-Backbone interact. energy: -0.039 local terms energy: -147.088245 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -43.746 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: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -500.059612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.059612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.841018 (E_RNA) where: Base-Base interactions energy: -353.206 where: short stacking energy: -136.838 Base-Backbone interact. energy: -0.135 local terms energy: -147.499718 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -486.746012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.746012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.305269 (E_RNA) where: Base-Base interactions energy: -348.528 where: short stacking energy: -128.347 Base-Backbone interact. energy: 0.135 local terms energy: -138.912769 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -41.356 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: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -488.316791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.316791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.928759 (E_RNA) where: Base-Base interactions energy: -343.853 where: short stacking energy: -120.577 Base-Backbone interact. energy: -0.231 local terms energy: -144.844826 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -43.817 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: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -405.901240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.901240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.814913 (E_RNA) where: Base-Base interactions energy: -282.335 where: short stacking energy: -111.952 Base-Backbone interact. energy: -0.293 local terms energy: -125.186905 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -398.436287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.436287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.315419 (E_RNA) where: Base-Base interactions energy: -282.622 where: short stacking energy: -98.931 Base-Backbone interact. energy: 0.593 local terms energy: -120.287106 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -24.784 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -538.455353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.455353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.854659 (E_RNA) where: Base-Base interactions energy: -381.680 where: short stacking energy: -153.882 Base-Backbone interact. energy: -0.002 local terms energy: -157.172903 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -537.962424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.962424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.104311 (E_RNA) where: Base-Base interactions energy: -378.474 where: short stacking energy: -149.362 Base-Backbone interact. energy: -0.022 local terms energy: -159.607950 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -47.864 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: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -526.418568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.418568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.977908 (E_RNA) where: Base-Base interactions energy: -379.592 where: short stacking energy: -151.056 Base-Backbone interact. energy: -0.003 local terms energy: -148.799144 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -515.769653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.769653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.979361 (E_RNA) where: Base-Base interactions energy: -363.834 where: short stacking energy: -141.589 Base-Backbone interact. energy: -0.002 local terms energy: -152.143197 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -49.131 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: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -510.862439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.862439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.057755 (E_RNA) where: Base-Base interactions energy: -368.536 where: short stacking energy: -149.120 Base-Backbone interact. energy: -0.005 local terms energy: -142.517406 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -49.351 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: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -493.710283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.710283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.119109 (E_RNA) where: Base-Base interactions energy: -352.676 where: short stacking energy: -133.525 Base-Backbone interact. energy: 1.876 local terms energy: -143.319235 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -47.327 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: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -493.389096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.389096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.938941 (E_RNA) where: Base-Base interactions energy: -347.982 where: short stacking energy: -137.073 Base-Backbone interact. energy: -0.012 local terms energy: -145.944697 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -477.218892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.218892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.933567 (E_RNA) where: Base-Base interactions energy: -354.170 where: short stacking energy: -130.540 Base-Backbone interact. energy: -0.116 local terms energy: -123.647919 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -43.359 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: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -403.514396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.514396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.463800 (E_RNA) where: Base-Base interactions energy: -280.940 where: short stacking energy: -103.071 Base-Backbone interact. energy: -0.177 local terms energy: -128.413978 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -27.545 Dist. restrs. and SS energy: 5.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -418.452069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.452069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.851376 (E_RNA) where: Base-Base interactions energy: -308.303 where: short stacking energy: -113.400 Base-Backbone interact. energy: 0.224 local terms energy: -112.772268 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -531.106634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.106634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.341557 (E_RNA) where: Base-Base interactions energy: -376.666 where: short stacking energy: -151.590 Base-Backbone interact. energy: -0.001 local terms energy: -154.674022 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -520.747057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.747057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.479029 (E_RNA) where: Base-Base interactions energy: -366.690 where: short stacking energy: -146.207 Base-Backbone interact. energy: -0.301 local terms energy: -154.724687 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -535.354813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.354813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.681281 (E_RNA) where: Base-Base interactions energy: -375.450 where: short stacking energy: -150.177 Base-Backbone interact. energy: -0.003 local terms energy: -161.946399 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -517.458226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.458226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.143354 (E_RNA) where: Base-Base interactions energy: -370.181 where: short stacking energy: -146.002 Base-Backbone interact. energy: -0.004 local terms energy: -147.957687 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -47.460 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: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -497.610079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.610079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.936623 (E_RNA) where: Base-Base interactions energy: -356.789 where: short stacking energy: -140.450 Base-Backbone interact. energy: -0.048 local terms energy: -141.099540 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -47.952 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: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -500.857588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.857588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.221344 (E_RNA) where: Base-Base interactions energy: -362.801 where: short stacking energy: -145.617 Base-Backbone interact. energy: -0.002 local terms energy: -138.418164 where: bonds (distance) C4'-P energy: -12.079 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -47.694 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: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -483.465528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.465528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.787908 (E_RNA) where: Base-Base interactions energy: -346.780 where: short stacking energy: -131.256 Base-Backbone interact. energy: -0.000 local terms energy: -137.007566 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -46.185 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: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -488.986485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.986485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.388295 (E_RNA) where: Base-Base interactions energy: -355.627 where: short stacking energy: -141.577 Base-Backbone interact. energy: -0.016 local terms energy: -133.745533 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -402.922239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.922239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.860937 (E_RNA) where: Base-Base interactions energy: -294.815 where: short stacking energy: -102.322 Base-Backbone interact. energy: -0.045 local terms energy: -112.000590 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: 3.939 (S_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: 399 Temperature: 1.350000 Total energy: -434.316955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.316955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.530546 (E_RNA) where: Base-Base interactions energy: -312.123 where: short stacking energy: -112.556 Base-Backbone interact. energy: -0.227 local terms energy: -125.179753 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -539.031853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.031853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.202900 (E_RNA) where: Base-Base interactions energy: -372.393 where: short stacking energy: -146.085 Base-Backbone interact. energy: -0.007 local terms energy: -167.337709 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -537.422299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.422299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.502778 (E_RNA) where: Base-Base interactions energy: -375.550 where: short stacking energy: -150.030 Base-Backbone interact. energy: -0.165 local terms energy: -161.787252 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -537.064733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.064733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.726561 (E_RNA) where: Base-Base interactions energy: -373.865 where: short stacking energy: -146.508 Base-Backbone interact. energy: -0.004 local terms energy: -163.856726 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -516.040919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.040919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.267544 (E_RNA) where: Base-Base interactions energy: -363.048 where: short stacking energy: -143.753 Base-Backbone interact. energy: -0.047 local terms energy: -153.172333 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -510.311459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.311459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.596520 (E_RNA) where: Base-Base interactions energy: -363.690 where: short stacking energy: -142.372 Base-Backbone interact. energy: -0.013 local terms energy: -146.894091 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -50.758 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: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -514.382489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.382489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.695139 (E_RNA) where: Base-Base interactions energy: -352.564 where: short stacking energy: -137.415 Base-Backbone interact. energy: -0.004 local terms energy: -162.126956 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -478.154550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.154550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.040078 (E_RNA) where: Base-Base interactions energy: -348.394 where: short stacking energy: -131.173 Base-Backbone interact. energy: -0.026 local terms energy: -130.620021 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -43.489 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: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -481.907541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.907541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.244327 (E_RNA) where: Base-Base interactions energy: -355.193 where: short stacking energy: -136.179 Base-Backbone interact. energy: 0.634 local terms energy: -127.684812 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -420.948113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.948113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.592201 (E_RNA) where: Base-Base interactions energy: -302.604 where: short stacking energy: -110.880 Base-Backbone interact. energy: -0.274 local terms energy: -120.713825 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -31.680 Dist. restrs. and SS energy: 2.644 (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: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -375.985297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.985297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.129769 (E_RNA) where: Base-Base interactions energy: -266.097 where: short stacking energy: -93.916 Base-Backbone interact. energy: -0.249 local terms energy: -118.783785 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -24.056 Dist. restrs. and SS energy: 9.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -542.417455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.417455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.759757 (E_RNA) where: Base-Base interactions energy: -378.723 where: short stacking energy: -153.548 Base-Backbone interact. energy: -0.022 local terms energy: -164.379216 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -538.912602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.912602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.363712 (E_RNA) where: Base-Base interactions energy: -383.695 where: short stacking energy: -155.325 Base-Backbone interact. energy: -0.001 local terms energy: -155.667336 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -517.478095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.478095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.896008 (E_RNA) where: Base-Base interactions energy: -367.264 where: short stacking energy: -144.149 Base-Backbone interact. energy: -0.001 local terms energy: -150.631744 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -43.786 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: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -519.902193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.902193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.068258 (E_RNA) where: Base-Base interactions energy: -360.886 where: short stacking energy: -143.241 Base-Backbone interact. energy: -0.002 local terms energy: -160.478992 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -500.532203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.532203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.939461 (E_RNA) where: Base-Base interactions energy: -353.919 where: short stacking energy: -136.987 Base-Backbone interact. energy: -0.013 local terms energy: -147.007379 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -45.064 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: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -497.448583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.448583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.103261 (E_RNA) where: Base-Base interactions energy: -352.687 where: short stacking energy: -131.451 Base-Backbone interact. energy: -0.004 local terms energy: -145.429006 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -43.285 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -496.660589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.660589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.913748 (E_RNA) where: Base-Base interactions energy: -353.274 where: short stacking energy: -134.890 Base-Backbone interact. energy: -0.338 local terms energy: -144.301402 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -45.914 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -484.058269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.058269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.626451 (E_RNA) where: Base-Base interactions energy: -351.031 where: short stacking energy: -130.464 Base-Backbone interact. energy: -0.011 local terms energy: -133.584230 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -43.207 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: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -426.389037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.389037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.111151 (E_RNA) where: Base-Base interactions energy: -296.425 where: short stacking energy: -97.879 Base-Backbone interact. energy: -0.029 local terms energy: -131.656650 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -31.236 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -377.497491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.497491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.141257 (E_RNA) where: Base-Base interactions energy: -284.370 where: short stacking energy: -116.074 Base-Backbone interact. energy: -0.805 local terms energy: -102.966278 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: 10.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -549.559261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.559261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.904144 (E_RNA) where: Base-Base interactions energy: -390.278 where: short stacking energy: -152.509 Base-Backbone interact. energy: -0.001 local terms energy: -159.624849 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -537.919349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.919349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.979543 (E_RNA) where: Base-Base interactions energy: -377.334 where: short stacking energy: -144.772 Base-Backbone interact. energy: 0.593 local terms energy: -161.239461 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -514.267053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.267053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.663455 (E_RNA) where: Base-Base interactions energy: -373.872 where: short stacking energy: -145.585 Base-Backbone interact. energy: -0.003 local terms energy: -140.981356 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -518.383915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.383915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.573566 (E_RNA) where: Base-Base interactions energy: -370.243 where: short stacking energy: -144.520 Base-Backbone interact. energy: -0.002 local terms energy: -148.328747 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -49.339 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: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -499.802120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.802120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.185814 (E_RNA) where: Base-Base interactions energy: -357.040 where: short stacking energy: -139.504 Base-Backbone interact. energy: -0.012 local terms energy: -143.317796 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -481.101790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.101790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.857087 (E_RNA) where: Base-Base interactions energy: -351.873 where: short stacking energy: -137.451 Base-Backbone interact. energy: -0.181 local terms energy: -129.803555 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -47.324 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: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -490.389542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.389542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.878778 (E_RNA) where: Base-Base interactions energy: -354.087 where: short stacking energy: -141.344 Base-Backbone interact. energy: -0.046 local terms energy: -136.745781 where: bonds (distance) C4'-P energy: -7.683 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -47.242 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: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -480.612641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.612641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.845647 (E_RNA) where: Base-Base interactions energy: -351.595 where: short stacking energy: -132.231 Base-Backbone interact. energy: -0.214 local terms energy: -129.036894 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -37.981 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: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -433.891479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.891479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.313508 (E_RNA) where: Base-Base interactions energy: -306.727 where: short stacking energy: -113.297 Base-Backbone interact. energy: -0.215 local terms energy: -129.371652 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -32.913 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -383.746530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.746530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.432829 (E_RNA) where: Base-Base interactions energy: -273.717 where: short stacking energy: -92.563 Base-Backbone interact. energy: 1.839 local terms energy: -114.555005 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -26.364 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -537.968348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.968348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.041645 (E_RNA) where: Base-Base interactions energy: -374.174 where: short stacking energy: -143.771 Base-Backbone interact. energy: -0.005 local terms energy: -163.862532 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -47.190 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: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -529.361593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.361593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.838846 (E_RNA) where: Base-Base interactions energy: -375.670 where: short stacking energy: -143.079 Base-Backbone interact. energy: -0.021 local terms energy: -154.147849 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -531.254641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.254641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.696746 (E_RNA) where: Base-Base interactions energy: -376.620 where: short stacking energy: -140.491 Base-Backbone interact. energy: -0.122 local terms energy: -154.955020 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -47.186 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: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -506.200973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.200973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.411160 (E_RNA) where: Base-Base interactions energy: -358.432 where: short stacking energy: -145.409 Base-Backbone interact. energy: -0.023 local terms energy: -149.471408 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -513.128694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.128694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.786565 (E_RNA) where: Base-Base interactions energy: -355.774 where: short stacking energy: -141.701 Base-Backbone interact. energy: -0.128 local terms energy: -157.884965 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -492.768939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.768939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.060992 (E_RNA) where: Base-Base interactions energy: -352.202 where: short stacking energy: -138.012 Base-Backbone interact. energy: -0.009 local terms energy: -140.849672 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -43.159 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: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -480.746628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.746628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.966285 (E_RNA) where: Base-Base interactions energy: -356.618 where: short stacking energy: -134.942 Base-Backbone interact. energy: 0.335 local terms energy: -124.954880 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -43.629 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -485.177547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.177547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.950403 (E_RNA) where: Base-Base interactions energy: -344.093 where: short stacking energy: -134.342 Base-Backbone interact. energy: -0.261 local terms energy: -141.595983 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -47.331 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: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -422.288953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.288953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.914747 (E_RNA) where: Base-Base interactions energy: -298.702 where: short stacking energy: -112.246 Base-Backbone interact. energy: -0.798 local terms energy: -126.414253 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -373.345086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.345086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.608478 (E_RNA) where: Base-Base interactions energy: -265.403 where: short stacking energy: -93.016 Base-Backbone interact. energy: 0.356 local terms energy: -114.560748 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -26.389 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -537.621452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.621452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.216684 (E_RNA) where: Base-Base interactions energy: -376.434 where: short stacking energy: -148.731 Base-Backbone interact. energy: -0.003 local terms energy: -163.093406 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -533.993483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.993483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.214291 (E_RNA) where: Base-Base interactions energy: -375.962 where: short stacking energy: -150.991 Base-Backbone interact. energy: -0.005 local terms energy: -158.247088 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -46.913 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: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -533.988049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.988049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.306169 (E_RNA) where: Base-Base interactions energy: -382.330 where: short stacking energy: -151.080 Base-Backbone interact. energy: -0.005 local terms energy: -151.971110 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -506.562162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.562162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.870734 (E_RNA) where: Base-Base interactions energy: -359.363 where: short stacking energy: -141.461 Base-Backbone interact. energy: -0.040 local terms energy: -147.468117 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -45.812 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: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -490.045220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.045220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.900792 (E_RNA) where: Base-Base interactions energy: -346.131 where: short stacking energy: -136.341 Base-Backbone interact. energy: -0.015 local terms energy: -144.755224 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -502.172088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.172088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.672436 (E_RNA) where: Base-Base interactions energy: -363.142 where: short stacking energy: -144.483 Base-Backbone interact. energy: -0.585 local terms energy: -138.946211 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -488.254090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.254090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.517465 (E_RNA) where: Base-Base interactions energy: -353.327 where: short stacking energy: -132.175 Base-Backbone interact. energy: -0.003 local terms energy: -135.341597 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -469.985045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.985045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.661042 (E_RNA) where: Base-Base interactions energy: -338.056 where: short stacking energy: -132.215 Base-Backbone interact. energy: -0.140 local terms energy: -132.465385 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -435.801863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.801863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.625159 (E_RNA) where: Base-Base interactions energy: -304.812 where: short stacking energy: -109.390 Base-Backbone interact. energy: -0.265 local terms energy: -131.547575 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -32.880 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -352.769749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.769749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.033733 (E_RNA) where: Base-Base interactions energy: -247.628 where: short stacking energy: -82.028 Base-Backbone interact. energy: -0.369 local terms energy: -108.036097 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -19.194 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -542.982862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.982862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.058386 (E_RNA) where: Base-Base interactions energy: -389.025 where: short stacking energy: -147.334 Base-Backbone interact. energy: -0.009 local terms energy: -154.024475 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -534.806986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.806986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.408445 (E_RNA) where: Base-Base interactions energy: -373.334 where: short stacking energy: -149.516 Base-Backbone interact. energy: -0.005 local terms energy: -162.131598 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -532.502559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.502559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.601673 (E_RNA) where: Base-Base interactions energy: -366.143 where: short stacking energy: -140.870 Base-Backbone interact. energy: -0.009 local terms energy: -166.449964 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -47.049 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: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -511.876654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.876654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.990584 (E_RNA) where: Base-Base interactions energy: -360.423 where: short stacking energy: -137.962 Base-Backbone interact. energy: -0.004 local terms energy: -155.299196 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.736 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -477.509071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.509071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.229721 (E_RNA) where: Base-Base interactions energy: -339.856 where: short stacking energy: -128.665 Base-Backbone interact. energy: -0.338 local terms energy: -138.035953 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -37.191 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: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -495.253519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.253519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.569747 (E_RNA) where: Base-Base interactions energy: -353.728 where: short stacking energy: -139.988 Base-Backbone interact. energy: -0.109 local terms energy: -141.731961 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -43.613 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: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -493.255538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.255538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.376592 (E_RNA) where: Base-Base interactions energy: -358.637 where: short stacking energy: -137.728 Base-Backbone interact. energy: -0.062 local terms energy: -134.677704 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -448.824115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.824115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.513906 (E_RNA) where: Base-Base interactions energy: -326.609 where: short stacking energy: -106.670 Base-Backbone interact. energy: 2.484 local terms energy: -125.389763 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -451.269604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.269604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.480165 (E_RNA) where: Base-Base interactions energy: -326.351 where: short stacking energy: -109.890 Base-Backbone interact. energy: 0.467 local terms energy: -125.595591 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -364.824114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.824114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.081255 (E_RNA) where: Base-Base interactions energy: -260.663 where: short stacking energy: -103.610 Base-Backbone interact. energy: -0.045 local terms energy: -115.373340 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -27.276 Dist. restrs. and SS energy: 11.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -551.161038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.161038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.658385 (E_RNA) where: Base-Base interactions energy: -386.953 where: short stacking energy: -160.722 Base-Backbone interact. energy: -0.001 local terms energy: -164.704486 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -536.385645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.385645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.620031 (E_RNA) where: Base-Base interactions energy: -372.365 where: short stacking energy: -147.031 Base-Backbone interact. energy: 0.077 local terms energy: -164.332176 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -48.301 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: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -524.347820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.347820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.560009 (E_RNA) where: Base-Base interactions energy: -378.791 where: short stacking energy: -151.707 Base-Backbone interact. energy: -0.075 local terms energy: -146.693969 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -519.620620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.620620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.960471 (E_RNA) where: Base-Base interactions energy: -368.717 where: short stacking energy: -142.243 Base-Backbone interact. energy: -0.001 local terms energy: -151.241988 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -46.825 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: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -519.986796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.986796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.203016 (E_RNA) where: Base-Base interactions energy: -368.406 where: short stacking energy: -149.133 Base-Backbone interact. energy: -0.003 local terms energy: -151.794645 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -45.415 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: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -479.906893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.906893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.461657 (E_RNA) where: Base-Base interactions energy: -355.719 where: short stacking energy: -137.504 Base-Backbone interact. energy: -0.003 local terms energy: -124.739574 where: bonds (distance) C4'-P energy: -9.721 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -513.002550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.002550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.118600 (E_RNA) where: Base-Base interactions energy: -355.281 where: short stacking energy: -133.980 Base-Backbone interact. energy: -0.742 local terms energy: -157.095003 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -47.962 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: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -441.454933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.454933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.874418 (E_RNA) where: Base-Base interactions energy: -313.621 where: short stacking energy: -114.831 Base-Backbone interact. energy: -0.980 local terms energy: -130.273406 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 3.419 (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: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -465.918411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.918411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.340290 (E_RNA) where: Base-Base interactions energy: -340.341 where: short stacking energy: -130.689 Base-Backbone interact. energy: -0.088 local terms energy: -125.910623 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -364.643133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.643133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.015482 (E_RNA) where: Base-Base interactions energy: -264.518 where: short stacking energy: -87.457 Base-Backbone interact. energy: 5.540 local terms energy: -109.037567 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -539.800802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.800802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.990673 (E_RNA) where: Base-Base interactions energy: -381.807 where: short stacking energy: -151.459 Base-Backbone interact. energy: -0.005 local terms energy: -158.179216 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -538.553551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.553551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.604672 (E_RNA) where: Base-Base interactions energy: -378.886 where: short stacking energy: -147.500 Base-Backbone interact. energy: -0.070 local terms energy: -159.648230 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -49.127 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: 407 Temperature: 1.000000 Total energy: -527.319698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.319698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.757161 (E_RNA) where: Base-Base interactions energy: -366.272 where: short stacking energy: -141.368 Base-Backbone interact. energy: -0.010 local terms energy: -162.084332 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -521.091210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.091210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.650958 (E_RNA) where: Base-Base interactions energy: -368.452 where: short stacking energy: -146.640 Base-Backbone interact. energy: -0.003 local terms energy: -153.195972 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -48.994 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: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -516.462759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.462759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.579461 (E_RNA) where: Base-Base interactions energy: -356.536 where: short stacking energy: -138.580 Base-Backbone interact. energy: -0.002 local terms energy: -160.353029 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.117 (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: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -496.721527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.721527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.339158 (E_RNA) where: Base-Base interactions energy: -345.600 where: short stacking energy: -132.974 Base-Backbone interact. energy: -0.019 local terms energy: -151.719800 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -45.684 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: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -471.188476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.188476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.628150 (E_RNA) where: Base-Base interactions energy: -333.092 where: short stacking energy: -127.966 Base-Backbone interact. energy: -0.031 local terms energy: -138.504874 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -42.997 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: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -469.259168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.259168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.053973 (E_RNA) where: Base-Base interactions energy: -332.362 where: short stacking energy: -131.920 Base-Backbone interact. energy: -0.082 local terms energy: -137.609538 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -44.832 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: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -419.717993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.717993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.871414 (E_RNA) where: Base-Base interactions energy: -299.494 where: short stacking energy: -106.373 Base-Backbone interact. energy: -0.063 local terms energy: -124.000900 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -33.857 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -351.896753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.896753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.376101 (E_RNA) where: Base-Base interactions energy: -259.774 where: short stacking energy: -90.700 Base-Backbone interact. energy: 1.763 local terms energy: -105.364610 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -17.265 Dist. restrs. and SS energy: 11.479 (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: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -553.167665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.167665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.340718 (E_RNA) where: Base-Base interactions energy: -384.487 where: short stacking energy: -151.687 Base-Backbone interact. energy: -0.003 local terms energy: -169.344566 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -539.987370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.987370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.253475 (E_RNA) where: Base-Base interactions energy: -372.969 where: short stacking energy: -147.472 Base-Backbone interact. energy: -0.043 local terms energy: -167.241447 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -47.433 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: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -529.632132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.632132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.908721 (E_RNA) where: Base-Base interactions energy: -369.638 where: short stacking energy: -146.687 Base-Backbone interact. energy: -0.115 local terms energy: -160.155813 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -51.241 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: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -525.189093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.189093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.454180 (E_RNA) where: Base-Base interactions energy: -373.723 where: short stacking energy: -147.935 Base-Backbone interact. energy: -0.007 local terms energy: -152.458096 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -513.973962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.973962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.262849 (E_RNA) where: Base-Base interactions energy: -365.858 where: short stacking energy: -143.435 Base-Backbone interact. energy: -0.008 local terms energy: -148.396709 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -497.058046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.058046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.488609 (E_RNA) where: Base-Base interactions energy: -350.025 where: short stacking energy: -140.656 Base-Backbone interact. energy: -0.052 local terms energy: -147.411527 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -48.949 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: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -492.611188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.611188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.424637 (E_RNA) where: Base-Base interactions energy: -344.211 where: short stacking energy: -129.400 Base-Backbone interact. energy: -0.035 local terms energy: -149.178539 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -476.074103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.074103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.418858 (E_RNA) where: Base-Base interactions energy: -341.678 where: short stacking energy: -127.694 Base-Backbone interact. energy: 0.829 local terms energy: -135.569316 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -430.681119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.681119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.294084 (E_RNA) where: Base-Base interactions energy: -303.861 where: short stacking energy: -108.958 Base-Backbone interact. energy: 1.586 local terms energy: -132.019520 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -33.882 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -378.539308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.539308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.320897 (E_RNA) where: Base-Base interactions energy: -274.863 where: short stacking energy: -102.001 Base-Backbone interact. energy: 1.967 local terms energy: -111.424608 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: 5.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -551.095146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.095146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.468245 (E_RNA) where: Base-Base interactions energy: -391.459 where: short stacking energy: -155.151 Base-Backbone interact. energy: -0.122 local terms energy: -160.454530 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -539.305140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.305140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.520865 (E_RNA) where: Base-Base interactions energy: -379.970 where: short stacking energy: -147.302 Base-Backbone interact. energy: -0.004 local terms energy: -159.547149 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -520.520730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.520730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.748438 (E_RNA) where: Base-Base interactions energy: -373.071 where: short stacking energy: -142.651 Base-Backbone interact. energy: -0.030 local terms energy: -147.647091 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -529.037526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.037526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.735622 (E_RNA) where: Base-Base interactions energy: -377.506 where: short stacking energy: -150.202 Base-Backbone interact. energy: -0.001 local terms energy: -152.227882 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -506.314821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.314821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.619626 (E_RNA) where: Base-Base interactions energy: -357.285 where: short stacking energy: -138.028 Base-Backbone interact. energy: -0.003 local terms energy: -149.331436 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -502.128759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.128759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.449741 (E_RNA) where: Base-Base interactions energy: -365.314 where: short stacking energy: -136.867 Base-Backbone interact. energy: -0.186 local terms energy: -137.597816 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -488.543364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.543364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.990542 (E_RNA) where: Base-Base interactions energy: -356.048 where: short stacking energy: -138.997 Base-Backbone interact. energy: -0.017 local terms energy: -134.190529 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -471.648156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.648156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.375031 (E_RNA) where: Base-Base interactions energy: -334.415 where: short stacking energy: -126.436 Base-Backbone interact. energy: -0.089 local terms energy: -139.134550 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -416.829071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.829071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.080627 (E_RNA) where: Base-Base interactions energy: -298.425 where: short stacking energy: -103.986 Base-Backbone interact. energy: -1.190 local terms energy: -122.465973 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -357.706956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.706956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.465793 (E_RNA) where: Base-Base interactions energy: -265.189 where: short stacking energy: -87.751 Base-Backbone interact. energy: -1.096 local terms energy: -105.180558 where: bonds (distance) C4'-P energy: -11.546 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -27.824 Dist. restrs. and SS energy: 13.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -547.544465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.544465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.778081 (E_RNA) where: Base-Base interactions energy: -383.676 where: short stacking energy: -151.436 Base-Backbone interact. energy: -0.001 local terms energy: -164.101699 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -51.321 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: 410 Temperature: 0.950000 Total energy: -532.960655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.960655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.157737 (E_RNA) where: Base-Base interactions energy: -371.164 where: short stacking energy: -143.644 Base-Backbone interact. energy: -0.049 local terms energy: -161.944508 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -537.469338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.469338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.498336 (E_RNA) where: Base-Base interactions energy: -372.240 where: short stacking energy: -145.551 Base-Backbone interact. energy: -0.281 local terms energy: -164.977358 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -44.978 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: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -516.557671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.557671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.735818 (E_RNA) where: Base-Base interactions energy: -365.999 where: short stacking energy: -143.488 Base-Backbone interact. energy: -0.004 local terms energy: -150.732945 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -496.341268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.341268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.882235 (E_RNA) where: Base-Base interactions energy: -346.271 where: short stacking energy: -127.357 Base-Backbone interact. energy: -0.059 local terms energy: -150.551479 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -44.161 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: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -493.137997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.137997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.517826 (E_RNA) where: Base-Base interactions energy: -351.837 where: short stacking energy: -136.216 Base-Backbone interact. energy: -0.027 local terms energy: -141.878471 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -490.436311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.436311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.223072 (E_RNA) where: Base-Base interactions energy: -344.146 where: short stacking energy: -133.256 Base-Backbone interact. energy: -0.011 local terms energy: -147.065750 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -495.031990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.031990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.786021 (E_RNA) where: Base-Base interactions energy: -349.053 where: short stacking energy: -140.028 Base-Backbone interact. energy: -0.882 local terms energy: -146.121186 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -406.013110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.013110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.552853 (E_RNA) where: Base-Base interactions energy: -298.716 where: short stacking energy: -105.645 Base-Backbone interact. energy: 0.786 local terms energy: -110.622890 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -29.506 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -328.359395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.359395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.914353 (E_RNA) where: Base-Base interactions energy: -239.844 where: short stacking energy: -82.095 Base-Backbone interact. energy: -0.245 local terms energy: -95.320190 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -22.973 Dist. restrs. and SS energy: 6.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -542.556027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.556027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.611273 (E_RNA) where: Base-Base interactions energy: -373.236 where: short stacking energy: -147.840 Base-Backbone interact. energy: -0.022 local terms energy: -170.284367 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -535.391267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.391267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.893496 (E_RNA) where: Base-Base interactions energy: -379.873 where: short stacking energy: -151.350 Base-Backbone interact. energy: -0.001 local terms energy: -156.019202 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -49.581 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: 411 Temperature: 1.000000 Total energy: -529.929082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.929082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.215907 (E_RNA) where: Base-Base interactions energy: -374.732 where: short stacking energy: -146.801 Base-Backbone interact. energy: -0.004 local terms energy: -155.508268 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.287 (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: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -519.787727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.787727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.379180 (E_RNA) where: Base-Base interactions energy: -371.711 where: short stacking energy: -144.426 Base-Backbone interact. energy: -0.354 local terms energy: -148.314053 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -513.812223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.812223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.000178 (E_RNA) where: Base-Base interactions energy: -365.574 where: short stacking energy: -147.967 Base-Backbone interact. energy: -0.578 local terms energy: -147.848579 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -46.442 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -492.887443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.887443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.465418 (E_RNA) where: Base-Base interactions energy: -351.487 where: short stacking energy: -140.129 Base-Backbone interact. energy: -0.044 local terms energy: -141.934757 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -44.830 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: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -473.726708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.726708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.216461 (E_RNA) where: Base-Base interactions energy: -338.580 where: short stacking energy: -127.616 Base-Backbone interact. energy: -0.013 local terms energy: -135.623808 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -496.734784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.734784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.916565 (E_RNA) where: Base-Base interactions energy: -351.557 where: short stacking energy: -135.201 Base-Backbone interact. energy: -0.099 local terms energy: -145.518521 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -411.430528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.430528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.789075 (E_RNA) where: Base-Base interactions energy: -300.955 where: short stacking energy: -118.620 Base-Backbone interact. energy: 3.563 local terms energy: -118.397774 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -29.532 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -344.906526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.906526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.036919 (E_RNA) where: Base-Base interactions energy: -234.994 where: short stacking energy: -83.637 Base-Backbone interact. energy: 0.309 local terms energy: -117.589993 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 7.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -549.161504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.161504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.316760 (E_RNA) where: Base-Base interactions energy: -386.175 where: short stacking energy: -158.265 Base-Backbone interact. energy: -0.104 local terms energy: -163.037462 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -51.265 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: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -540.343599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.343599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.538282 (E_RNA) where: Base-Base interactions energy: -378.497 where: short stacking energy: -151.200 Base-Backbone interact. energy: -0.004 local terms energy: -162.037659 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -49.431 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: 412 Temperature: 1.000000 Total energy: -533.223437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.223437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.431208 (E_RNA) where: Base-Base interactions energy: -382.871 where: short stacking energy: -148.266 Base-Backbone interact. energy: -0.009 local terms energy: -150.551765 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -526.108432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.108432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.540660 (E_RNA) where: Base-Base interactions energy: -375.628 where: short stacking energy: -145.500 Base-Backbone interact. energy: -0.002 local terms energy: -150.978245 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -520.583743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.583743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.158146 (E_RNA) where: Base-Base interactions energy: -361.680 where: short stacking energy: -144.667 Base-Backbone interact. energy: -0.004 local terms energy: -159.473427 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -48.987 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: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -480.890617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.890617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.211638 (E_RNA) where: Base-Base interactions energy: -348.629 where: short stacking energy: -131.367 Base-Backbone interact. energy: -0.006 local terms energy: -132.576412 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -492.253667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.253667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.627852 (E_RNA) where: Base-Base interactions energy: -346.133 where: short stacking energy: -138.555 Base-Backbone interact. energy: -0.158 local terms energy: -148.200856 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.864 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -473.724716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.724716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.924547 (E_RNA) where: Base-Base interactions energy: -333.877 where: short stacking energy: -120.720 Base-Backbone interact. energy: -0.030 local terms energy: -140.017575 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -394.687514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.687514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.820138 (E_RNA) where: Base-Base interactions energy: -276.947 where: short stacking energy: -102.252 Base-Backbone interact. energy: -0.437 local terms energy: -120.435834 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -33.318 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -319.763757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.763757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.340348 (E_RNA) where: Base-Base interactions energy: -224.280 where: short stacking energy: -82.642 Base-Backbone interact. energy: -0.587 local terms energy: -103.473950 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -21.363 Dist. restrs. and SS energy: 8.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -551.562959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.562959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.104846 (E_RNA) where: Base-Base interactions energy: -385.862 where: short stacking energy: -153.462 Base-Backbone interact. energy: -0.002 local terms energy: -166.240769 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -541.448860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.448860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.681791 (E_RNA) where: Base-Base interactions energy: -388.134 where: short stacking energy: -156.264 Base-Backbone interact. energy: -0.001 local terms energy: -153.546908 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -525.475908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.475908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.568941 (E_RNA) where: Base-Base interactions energy: -369.337 where: short stacking energy: -140.518 Base-Backbone interact. energy: 0.202 local terms energy: -156.434306 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -43.691 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: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -529.528834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.528834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.826747 (E_RNA) where: Base-Base interactions energy: -373.942 where: short stacking energy: -146.720 Base-Backbone interact. energy: -0.004 local terms energy: -155.881140 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -520.298052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.298052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.361280 (E_RNA) where: Base-Base interactions energy: -374.926 where: short stacking energy: -147.175 Base-Backbone interact. energy: -0.008 local terms energy: -145.427002 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -43.238 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: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -486.383411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.383411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.610162 (E_RNA) where: Base-Base interactions energy: -347.287 where: short stacking energy: -130.423 Base-Backbone interact. energy: -0.010 local terms energy: -139.313343 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -47.226 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: 413 Temperature: 1.200000 Total energy: -505.968647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.968647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.319167 (E_RNA) where: Base-Base interactions energy: -371.500 where: short stacking energy: -151.433 Base-Backbone interact. energy: -0.074 local terms energy: -134.745217 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -45.941 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: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -484.422290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.422290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.649075 (E_RNA) where: Base-Base interactions energy: -348.423 where: short stacking energy: -136.167 Base-Backbone interact. energy: -0.218 local terms energy: -137.007646 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -391.256686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.256686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.091278 (E_RNA) where: Base-Base interactions energy: -279.511 where: short stacking energy: -105.102 Base-Backbone interact. energy: -0.391 local terms energy: -117.189526 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 5.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -310.414519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.414519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.349592 (E_RNA) where: Base-Base interactions energy: -223.173 where: short stacking energy: -80.841 Base-Backbone interact. energy: -0.176 local terms energy: -97.000244 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: 2.743 tors. eta vs tors. theta energy: -22.810 Dist. restrs. and SS energy: 9.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -537.673110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.673110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.029377 (E_RNA) where: Base-Base interactions energy: -373.003 where: short stacking energy: -141.004 Base-Backbone interact. energy: -0.011 local terms energy: -165.015028 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -529.807127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.807127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.928569 (E_RNA) where: Base-Base interactions energy: -373.462 where: short stacking energy: -137.816 Base-Backbone interact. energy: -0.002 local terms energy: -156.465176 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -532.373268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.373268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.675608 (E_RNA) where: Base-Base interactions energy: -371.836 where: short stacking energy: -145.043 Base-Backbone interact. energy: -0.198 local terms energy: -160.641500 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -50.115 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: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -529.431322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.431322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.816461 (E_RNA) where: Base-Base interactions energy: -372.195 where: short stacking energy: -144.912 Base-Backbone interact. energy: -0.123 local terms energy: -157.498727 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -50.063 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: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -515.607820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.607820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.836810 (E_RNA) where: Base-Base interactions energy: -362.666 where: short stacking energy: -141.369 Base-Backbone interact. energy: -0.452 local terms energy: -152.719540 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -483.768179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.768179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.388000 (E_RNA) where: Base-Base interactions energy: -343.602 where: short stacking energy: -128.884 Base-Backbone interact. energy: -0.002 local terms energy: -142.250828 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -493.786847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.786847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.300203 (E_RNA) where: Base-Base interactions energy: -345.304 where: short stacking energy: -126.606 Base-Backbone interact. energy: -0.008 local terms energy: -148.988268 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -44.103 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -483.202287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.202287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.829765 (E_RNA) where: Base-Base interactions energy: -348.878 where: short stacking energy: -135.535 Base-Backbone interact. energy: -0.040 local terms energy: -134.911936 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -342.885375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.885375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.829634 (E_RNA) where: Base-Base interactions energy: -238.495 where: short stacking energy: -88.994 Base-Backbone interact. energy: 0.939 local terms energy: -116.273392 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 10.944 (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: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -402.467037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.467037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.318191 (E_RNA) where: Base-Base interactions energy: -291.829 where: short stacking energy: -111.181 Base-Backbone interact. energy: -0.204 local terms energy: -113.285823 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -542.157765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.157765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.288628 (E_RNA) where: Base-Base interactions energy: -387.066 where: short stacking energy: -152.560 Base-Backbone interact. energy: -0.913 local terms energy: -154.310310 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -535.269999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.269999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.830966 (E_RNA) where: Base-Base interactions energy: -379.008 where: short stacking energy: -154.769 Base-Backbone interact. energy: -0.001 local terms energy: -156.821962 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -527.246568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.246568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.430706 (E_RNA) where: Base-Base interactions energy: -368.702 where: short stacking energy: -141.136 Base-Backbone interact. energy: -0.041 local terms energy: -158.688325 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -519.687303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.687303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.411117 (E_RNA) where: Base-Base interactions energy: -368.592 where: short stacking energy: -146.716 Base-Backbone interact. energy: -0.082 local terms energy: -151.736980 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -43.150 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: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -511.934758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.934758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.283950 (E_RNA) where: Base-Base interactions energy: -357.898 where: short stacking energy: -136.250 Base-Backbone interact. energy: -0.001 local terms energy: -154.385065 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -497.461802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.461802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.779804 (E_RNA) where: Base-Base interactions energy: -357.294 where: short stacking energy: -136.869 Base-Backbone interact. energy: -0.003 local terms energy: -144.277995 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.795 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -489.399816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.399816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.823859 (E_RNA) where: Base-Base interactions energy: -348.662 where: short stacking energy: -130.970 Base-Backbone interact. energy: -0.184 local terms energy: -140.977317 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -41.594 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: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -501.453776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.453776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.941918 (E_RNA) where: Base-Base interactions energy: -365.887 where: short stacking energy: -146.624 Base-Backbone interact. energy: -0.008 local terms energy: -136.046825 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -47.423 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: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -348.520163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.520163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.381386 (E_RNA) where: Base-Base interactions energy: -238.968 where: short stacking energy: -91.896 Base-Backbone interact. energy: -0.206 local terms energy: -117.207848 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 7.861 (S_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: 415 Temperature: 1.350000 Total energy: -411.401742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.401742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.338213 (E_RNA) where: Base-Base interactions energy: -293.593 where: short stacking energy: -105.526 Base-Backbone interact. energy: -0.231 local terms energy: -118.514045 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -28.434 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -541.904224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.904224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.117248 (E_RNA) where: Base-Base interactions energy: -378.257 where: short stacking energy: -156.177 Base-Backbone interact. energy: -0.022 local terms energy: -163.838322 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -524.650672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.650672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.021079 (E_RNA) where: Base-Base interactions energy: -376.994 where: short stacking energy: -149.701 Base-Backbone interact. energy: -0.000 local terms energy: -148.026342 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -49.292 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: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -534.806670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.806670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.052313 (E_RNA) where: Base-Base interactions energy: -373.886 where: short stacking energy: -152.192 Base-Backbone interact. energy: -0.177 local terms energy: -160.989486 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -48.576 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: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -521.551079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.551079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.015049 (E_RNA) where: Base-Base interactions energy: -364.677 where: short stacking energy: -149.054 Base-Backbone interact. energy: -0.004 local terms energy: -157.333653 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -47.560 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: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -516.258656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.258656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.681859 (E_RNA) where: Base-Base interactions energy: -367.694 where: short stacking energy: -144.202 Base-Backbone interact. energy: -0.045 local terms energy: -148.942066 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -47.316 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: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -524.574774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.574774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.898593 (E_RNA) where: Base-Base interactions energy: -367.656 where: short stacking energy: -149.922 Base-Backbone interact. energy: -0.063 local terms energy: -157.180176 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -48.798 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: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -507.413227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.413227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.624297 (E_RNA) where: Base-Base interactions energy: -364.041 where: short stacking energy: -140.863 Base-Backbone interact. energy: -0.007 local terms energy: -144.610559 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -483.800284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.800284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.824466 (E_RNA) where: Base-Base interactions energy: -347.346 where: short stacking energy: -134.069 Base-Backbone interact. energy: -0.012 local terms energy: -137.465856 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -401.304356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.304356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.768320 (E_RNA) where: Base-Base interactions energy: -301.218 where: short stacking energy: -108.453 Base-Backbone interact. energy: 0.984 local terms energy: -102.534126 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -7.382 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -339.606919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.606919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.771958 (E_RNA) where: Base-Base interactions energy: -239.482 where: short stacking energy: -82.309 Base-Backbone interact. energy: 0.179 local terms energy: -109.469905 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 9.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -544.310849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.310849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.726397 (E_RNA) where: Base-Base interactions energy: -381.264 where: short stacking energy: -157.843 Base-Backbone interact. energy: -0.063 local terms energy: -163.399623 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -51.374 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: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -541.137782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.137782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.378354 (E_RNA) where: Base-Base interactions energy: -375.236 where: short stacking energy: -148.974 Base-Backbone interact. energy: -0.025 local terms energy: -166.117758 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -49.415 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: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -525.420446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.420446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.624465 (E_RNA) where: Base-Base interactions energy: -374.346 where: short stacking energy: -152.168 Base-Backbone interact. energy: -0.003 local terms energy: -151.275011 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -523.352048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.352048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.482772 (E_RNA) where: Base-Base interactions energy: -369.985 where: short stacking energy: -143.193 Base-Backbone interact. energy: -0.021 local terms energy: -153.477338 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -505.863328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.863328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.151059 (E_RNA) where: Base-Base interactions energy: -363.322 where: short stacking energy: -136.623 Base-Backbone interact. energy: -0.126 local terms energy: -142.703284 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -42.664 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: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -502.233259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.233259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.432787 (E_RNA) where: Base-Base interactions energy: -356.748 where: short stacking energy: -142.828 Base-Backbone interact. energy: -0.160 local terms energy: -145.524380 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -44.122 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -495.346511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.346511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.857344 (E_RNA) where: Base-Base interactions energy: -348.673 where: short stacking energy: -133.654 Base-Backbone interact. energy: -0.247 local terms energy: -146.936813 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -44.063 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: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -486.148553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.148553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.119468 (E_RNA) where: Base-Base interactions energy: -346.953 where: short stacking energy: -140.454 Base-Backbone interact. energy: -0.016 local terms energy: -140.245746 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -433.095843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.095843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.073474 (E_RNA) where: Base-Base interactions energy: -298.093 where: short stacking energy: -107.371 Base-Backbone interact. energy: 1.086 local terms energy: -139.067274 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -27.534 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -339.739730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.739730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.948693 (E_RNA) where: Base-Base interactions energy: -239.650 where: short stacking energy: -84.299 Base-Backbone interact. energy: -1.298 local terms energy: -106.000452 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -24.731 Dist. restrs. and SS energy: 7.209 (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: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -548.097065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.097065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.862363 (E_RNA) where: Base-Base interactions energy: -378.717 where: short stacking energy: -151.841 Base-Backbone interact. energy: -0.003 local terms energy: -170.141824 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -530.421827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.421827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.653625 (E_RNA) where: Base-Base interactions energy: -376.868 where: short stacking energy: -147.209 Base-Backbone interact. energy: -0.041 local terms energy: -153.864042 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -524.238373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.238373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.443949 (E_RNA) where: Base-Base interactions energy: -363.664 where: short stacking energy: -138.836 Base-Backbone interact. energy: -0.011 local terms energy: -160.769086 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -509.619906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.619906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.880884 (E_RNA) where: Base-Base interactions energy: -358.816 where: short stacking energy: -140.406 Base-Backbone interact. energy: -0.005 local terms energy: -151.059144 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -45.458 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: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -509.693232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.693232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.996857 (E_RNA) where: Base-Base interactions energy: -355.679 where: short stacking energy: -138.541 Base-Backbone interact. energy: -0.588 local terms energy: -153.730284 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -492.517438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.517438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.934333 (E_RNA) where: Base-Base interactions energy: -358.262 where: short stacking energy: -135.403 Base-Backbone interact. energy: 0.019 local terms energy: -134.691148 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -44.427 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -504.958057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.958057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.272444 (E_RNA) where: Base-Base interactions energy: -354.077 where: short stacking energy: -137.186 Base-Backbone interact. energy: -0.122 local terms energy: -151.072893 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -491.878308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.878308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.160675 (E_RNA) where: Base-Base interactions energy: -342.600 where: short stacking energy: -128.894 Base-Backbone interact. energy: -0.002 local terms energy: -149.559208 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -360.808035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.808035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.299221 (E_RNA) where: Base-Base interactions energy: -258.934 where: short stacking energy: -101.632 Base-Backbone interact. energy: -0.624 local terms energy: -108.740913 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -24.920 Dist. restrs. and SS energy: 7.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -403.636439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.636439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.120561 (E_RNA) where: Base-Base interactions energy: -288.804 where: short stacking energy: -104.432 Base-Backbone interact. energy: 0.427 local terms energy: -119.743195 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 4.484 (S_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: 419 Temperature: 0.900000 Total energy: -542.522180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.522180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.020720 (E_RNA) where: Base-Base interactions energy: -379.667 where: short stacking energy: -150.515 Base-Backbone interact. energy: -0.001 local terms energy: -163.352739 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -50.942 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: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -538.499809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.499809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.767537 (E_RNA) where: Base-Base interactions energy: -370.195 where: short stacking energy: -145.278 Base-Backbone interact. energy: -0.000 local terms energy: -168.571956 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -47.124 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: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -533.713298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.713298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.224234 (E_RNA) where: Base-Base interactions energy: -381.631 where: short stacking energy: -147.419 Base-Backbone interact. energy: -0.628 local terms energy: -151.965462 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -47.184 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: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -521.652196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.652196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.864234 (E_RNA) where: Base-Base interactions energy: -365.029 where: short stacking energy: -142.390 Base-Backbone interact. energy: -0.816 local terms energy: -156.019401 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -516.054720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.054720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.253715 (E_RNA) where: Base-Base interactions energy: -365.501 where: short stacking energy: -144.739 Base-Backbone interact. energy: -0.009 local terms energy: -151.744652 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -46.375 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: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -507.177510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.177510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.639332 (E_RNA) where: Base-Base interactions energy: -355.521 where: short stacking energy: -138.338 Base-Backbone interact. energy: -0.056 local terms energy: -152.061591 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -50.389 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: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -498.375935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.375935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.478303 (E_RNA) where: Base-Base interactions energy: -352.655 where: short stacking energy: -137.641 Base-Backbone interact. energy: -0.102 local terms energy: -145.721531 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -46.437 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: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -478.098712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.098712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.003936 (E_RNA) where: Base-Base interactions energy: -350.046 where: short stacking energy: -137.507 Base-Backbone interact. energy: -0.007 local terms energy: -128.951244 where: bonds (distance) C4'-P energy: -11.906 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -350.669946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.669946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.254390 (E_RNA) where: Base-Base interactions energy: -252.988 where: short stacking energy: -87.302 Base-Backbone interact. energy: -0.233 local terms energy: -104.034127 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 6.584 (S_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: 419 Temperature: 1.350000 Total energy: -365.304700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.304700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.142750 (E_RNA) where: Base-Base interactions energy: -249.104 where: short stacking energy: -97.253 Base-Backbone interact. energy: -0.813 local terms energy: -122.225728 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 6.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -546.318764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.318764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.934457 (E_RNA) where: Base-Base interactions energy: -376.192 where: short stacking energy: -150.464 Base-Backbone interact. energy: -0.008 local terms energy: -170.734370 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -534.990986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.990986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.088614 (E_RNA) where: Base-Base interactions energy: -363.939 where: short stacking energy: -137.874 Base-Backbone interact. energy: -0.001 local terms energy: -171.148407 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -526.901937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.901937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.151071 (E_RNA) where: Base-Base interactions energy: -373.632 where: short stacking energy: -141.888 Base-Backbone interact. energy: 0.487 local terms energy: -154.006536 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -44.518 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -529.559651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.559651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.718776 (E_RNA) where: Base-Base interactions energy: -375.835 where: short stacking energy: -149.590 Base-Backbone interact. energy: -0.002 local terms energy: -153.882523 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -513.562463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.562463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.803271 (E_RNA) where: Base-Base interactions energy: -365.893 where: short stacking energy: -143.337 Base-Backbone interact. energy: -0.239 local terms energy: -147.670835 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -45.584 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: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -507.522831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.522831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.957845 (E_RNA) where: Base-Base interactions energy: -362.996 where: short stacking energy: -142.459 Base-Backbone interact. energy: -0.001 local terms energy: -144.961350 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -489.356759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.356759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.948866 (E_RNA) where: Base-Base interactions energy: -348.912 where: short stacking energy: -133.483 Base-Backbone interact. energy: -0.038 local terms energy: -140.999086 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -43.824 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -467.927699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.927699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.216465 (E_RNA) where: Base-Base interactions energy: -343.295 where: short stacking energy: -126.804 Base-Backbone interact. energy: 0.622 local terms energy: -126.715103 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -349.211235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.211235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.515206 (E_RNA) where: Base-Base interactions energy: -269.705 where: short stacking energy: -97.517 Base-Backbone interact. energy: 2.110 local terms energy: -100.920058 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -26.036 Dist. restrs. and SS energy: 19.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -388.872299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.872299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.382143 (E_RNA) where: Base-Base interactions energy: -280.817 where: short stacking energy: -87.524 Base-Backbone interact. energy: 1.132 local terms energy: -110.846595 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -549.341120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.341120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.640786 (E_RNA) where: Base-Base interactions energy: -386.277 where: short stacking energy: -156.102 Base-Backbone interact. energy: -0.124 local terms energy: -163.239804 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -541.987974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.987974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.532754 (E_RNA) where: Base-Base interactions energy: -377.921 where: short stacking energy: -153.527 Base-Backbone interact. energy: -0.222 local terms energy: -164.390515 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -50.154 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: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -523.330123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.330123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.486219 (E_RNA) where: Base-Base interactions energy: -367.902 where: short stacking energy: -145.199 Base-Backbone interact. energy: -0.001 local terms energy: -156.583399 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -520.073922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.073922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.366637 (E_RNA) where: Base-Base interactions energy: -366.734 where: short stacking energy: -146.161 Base-Backbone interact. energy: -0.002 local terms energy: -153.630737 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -47.205 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: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -515.969870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.969870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.139821 (E_RNA) where: Base-Base interactions energy: -366.499 where: short stacking energy: -146.065 Base-Backbone interact. energy: -0.001 local terms energy: -149.640164 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -502.644521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.644521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.833511 (E_RNA) where: Base-Base interactions energy: -347.021 where: short stacking energy: -133.833 Base-Backbone interact. energy: -0.001 local terms energy: -155.811374 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -49.323 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: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -494.939152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.939152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.067708 (E_RNA) where: Base-Base interactions energy: -349.609 where: short stacking energy: -128.281 Base-Backbone interact. energy: -0.023 local terms energy: -145.435274 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -47.786 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: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -498.414208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.414208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.848911 (E_RNA) where: Base-Base interactions energy: -350.950 where: short stacking energy: -137.855 Base-Backbone interact. energy: -0.019 local terms energy: -147.880211 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -353.914172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.914172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.125002 (E_RNA) where: Base-Base interactions energy: -248.955 where: short stacking energy: -94.127 Base-Backbone interact. energy: -1.566 local terms energy: -111.603327 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -22.391 Dist. restrs. and SS energy: 8.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -387.143064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.143064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.805544 (E_RNA) where: Base-Base interactions energy: -278.088 where: short stacking energy: -102.548 Base-Backbone interact. energy: 2.577 local terms energy: -114.294815 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -30.297 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -539.972830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.972830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.219072 (E_RNA) where: Base-Base interactions energy: -378.181 where: short stacking energy: -153.102 Base-Backbone interact. energy: -0.199 local terms energy: -161.838481 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -46.231 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: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -541.322295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.322295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.612923 (E_RNA) where: Base-Base interactions energy: -383.939 where: short stacking energy: -154.170 Base-Backbone interact. energy: -0.002 local terms energy: -157.671733 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -530.968724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.968724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.139596 (E_RNA) where: Base-Base interactions energy: -368.361 where: short stacking energy: -144.542 Base-Backbone interact. energy: -0.000 local terms energy: -162.778781 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -524.102960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.102960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.511504 (E_RNA) where: Base-Base interactions energy: -362.433 where: short stacking energy: -141.392 Base-Backbone interact. energy: 0.084 local terms energy: -162.162556 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -512.939446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.939446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.086473 (E_RNA) where: Base-Base interactions energy: -361.080 where: short stacking energy: -140.399 Base-Backbone interact. energy: -0.006 local terms energy: -152.001204 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -506.729417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.729417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.992574 (E_RNA) where: Base-Base interactions energy: -356.862 where: short stacking energy: -138.594 Base-Backbone interact. energy: -0.005 local terms energy: -150.126292 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -44.119 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -494.811976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.811976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.257040 (E_RNA) where: Base-Base interactions energy: -355.206 where: short stacking energy: -133.707 Base-Backbone interact. energy: -0.124 local terms energy: -139.926367 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -494.890513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.890513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.054582 (E_RNA) where: Base-Base interactions energy: -354.390 where: short stacking energy: -135.203 Base-Backbone interact. energy: -0.176 local terms energy: -141.059223 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -393.233148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.233148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.840428 (E_RNA) where: Base-Base interactions energy: -279.737 where: short stacking energy: -99.855 Base-Backbone interact. energy: -0.049 local terms energy: -119.702294 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -27.771 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -333.307526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.307526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.568369 (E_RNA) where: Base-Base interactions energy: -234.477 where: short stacking energy: -96.150 Base-Backbone interact. energy: 2.700 local terms energy: -110.791209 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -27.076 Dist. restrs. and SS energy: 9.261 (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: 423 Temperature: 0.900000 Total energy: -537.498993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.498993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.901894 (E_RNA) where: Base-Base interactions energy: -382.524 where: short stacking energy: -148.951 Base-Backbone interact. energy: 0.220 local terms energy: -155.597918 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -548.709551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.709551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.868240 (E_RNA) where: Base-Base interactions energy: -388.939 where: short stacking energy: -158.013 Base-Backbone interact. energy: -0.005 local terms energy: -159.924214 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -527.402185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.402185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.507961 (E_RNA) where: Base-Base interactions energy: -373.876 where: short stacking energy: -147.348 Base-Backbone interact. energy: -0.016 local terms energy: -153.616139 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -523.461109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.461109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.923825 (E_RNA) where: Base-Base interactions energy: -367.083 where: short stacking energy: -147.079 Base-Backbone interact. energy: -0.007 local terms energy: -156.834276 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -46.297 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: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -513.276577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.276577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.905190 (E_RNA) where: Base-Base interactions energy: -363.367 where: short stacking energy: -139.725 Base-Backbone interact. energy: -0.090 local terms energy: -150.447793 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -483.916809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.916809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.953522 (E_RNA) where: Base-Base interactions energy: -347.375 where: short stacking energy: -132.971 Base-Backbone interact. energy: 1.670 local terms energy: -139.248919 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -43.200 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: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -505.100237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.100237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.388892 (E_RNA) where: Base-Base interactions energy: -364.983 where: short stacking energy: -140.535 Base-Backbone interact. energy: -0.002 local terms energy: -140.403545 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -45.039 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: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -492.047627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.047627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.854022 (E_RNA) where: Base-Base interactions energy: -342.864 where: short stacking energy: -130.885 Base-Backbone interact. energy: -0.009 local terms energy: -150.014556 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -377.554906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.554906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.866189 (E_RNA) where: Base-Base interactions energy: -270.594 where: short stacking energy: -104.292 Base-Backbone interact. energy: 1.667 local terms energy: -114.938681 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 6.311 (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: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -316.216336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.216336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.650128 (E_RNA) where: Base-Base interactions energy: -220.458 where: short stacking energy: -75.357 Base-Backbone interact. energy: -0.398 local terms energy: -102.229744 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -5.631 tors. eta vs tors. theta energy: -24.129 Dist. restrs. and SS energy: 6.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -547.446809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.446809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.550114 (E_RNA) where: Base-Base interactions energy: -376.978 where: short stacking energy: -145.372 Base-Backbone interact. energy: -0.009 local terms energy: -171.061906 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -535.445154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.445154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.664734 (E_RNA) where: Base-Base interactions energy: -380.586 where: short stacking energy: -152.184 Base-Backbone interact. energy: -0.084 local terms energy: -154.994208 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -48.708 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: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -523.410627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.410627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.616955 (E_RNA) where: Base-Base interactions energy: -379.080 where: short stacking energy: -150.444 Base-Backbone interact. energy: -0.006 local terms energy: -145.749808 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -518.562399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.562399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.934203 (E_RNA) where: Base-Base interactions energy: -364.740 where: short stacking energy: -143.163 Base-Backbone interact. energy: -0.001 local terms energy: -154.193241 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -516.072007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.072007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.458372 (E_RNA) where: Base-Base interactions energy: -358.524 where: short stacking energy: -142.690 Base-Backbone interact. energy: -0.004 local terms energy: -157.930159 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -519.731259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.731259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.554013 (E_RNA) where: Base-Base interactions energy: -363.583 where: short stacking energy: -143.063 Base-Backbone interact. energy: -0.226 local terms energy: -156.745187 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -493.259365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.259365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.872835 (E_RNA) where: Base-Base interactions energy: -345.687 where: short stacking energy: -128.101 Base-Backbone interact. energy: -0.065 local terms energy: -148.120582 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -45.602 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: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -492.140551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.140551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.531919 (E_RNA) where: Base-Base interactions energy: -347.053 where: short stacking energy: -130.073 Base-Backbone interact. energy: -0.063 local terms energy: -145.416138 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -43.447 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: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -396.310213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.310213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.861161 (E_RNA) where: Base-Base interactions energy: -296.382 where: short stacking energy: -108.549 Base-Backbone interact. energy: -0.560 local terms energy: -103.538803 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -28.916 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -312.396207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.396207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.943169 (E_RNA) where: Base-Base interactions energy: -231.326 where: short stacking energy: -89.215 Base-Backbone interact. energy: -0.975 local terms energy: -86.642057 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -14.886 Dist. restrs. and SS energy: 6.547 (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: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -542.206527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.206527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.365338 (E_RNA) where: Base-Base interactions energy: -380.786 where: short stacking energy: -152.062 Base-Backbone interact. energy: -0.156 local terms energy: -161.423770 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -50.436 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: 425 Temperature: 0.950000 Total energy: -538.417525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.417525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.649348 (E_RNA) where: Base-Base interactions energy: -378.201 where: short stacking energy: -152.952 Base-Backbone interact. energy: -0.003 local terms energy: -160.445382 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -535.301719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.301719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.540868 (E_RNA) where: Base-Base interactions energy: -374.804 where: short stacking energy: -151.924 Base-Backbone interact. energy: -0.001 local terms energy: -160.735140 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -522.023087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.023087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.329319 (E_RNA) where: Base-Base interactions energy: -371.275 where: short stacking energy: -148.839 Base-Backbone interact. energy: 2.317 local terms energy: -153.371602 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -513.391759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.391759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.734354 (E_RNA) where: Base-Base interactions energy: -362.045 where: short stacking energy: -136.981 Base-Backbone interact. energy: -0.004 local terms energy: -151.685869 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -493.580108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.580108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.868871 (E_RNA) where: Base-Base interactions energy: -349.873 where: short stacking energy: -137.604 Base-Backbone interact. energy: -0.520 local terms energy: -144.369833 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -496.961053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.961053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.075702 (E_RNA) where: Base-Base interactions energy: -351.795 where: short stacking energy: -140.118 Base-Backbone interact. energy: -0.082 local terms energy: -145.198131 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -485.593443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.593443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.310603 (E_RNA) where: Base-Base interactions energy: -336.831 where: short stacking energy: -132.181 Base-Backbone interact. energy: -0.016 local terms energy: -149.463000 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -43.681 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: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -414.578340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.578340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.612887 (E_RNA) where: Base-Base interactions energy: -303.099 where: short stacking energy: -107.137 Base-Backbone interact. energy: -1.147 local terms energy: -112.366357 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -25.883 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -287.135799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.135799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.666981 (E_RNA) where: Base-Base interactions energy: -193.085 where: short stacking energy: -76.577 Base-Backbone interact. energy: 1.115 local terms energy: -105.006383 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 9.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -542.446604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.446604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.482328 (E_RNA) where: Base-Base interactions energy: -382.014 where: short stacking energy: -150.835 Base-Backbone interact. energy: -0.250 local terms energy: -160.219044 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -51.449 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: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -528.544863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.544863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.840929 (E_RNA) where: Base-Base interactions energy: -368.137 where: short stacking energy: -146.449 Base-Backbone interact. energy: -0.044 local terms energy: -160.660079 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -522.620700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.620700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.863116 (E_RNA) where: Base-Base interactions energy: -373.480 where: short stacking energy: -142.854 Base-Backbone interact. energy: -0.003 local terms energy: -149.379789 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -46.731 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: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -515.695861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.695861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.806584 (E_RNA) where: Base-Base interactions energy: -360.347 where: short stacking energy: -138.865 Base-Backbone interact. energy: -0.001 local terms energy: -155.458682 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -49.802 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: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -506.773814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.773814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.175315 (E_RNA) where: Base-Base interactions energy: -365.119 where: short stacking energy: -146.844 Base-Backbone interact. energy: 0.319 local terms energy: -142.768453 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -499.105321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.105321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.443034 (E_RNA) where: Base-Base interactions energy: -353.434 where: short stacking energy: -138.425 Base-Backbone interact. energy: -0.025 local terms energy: -145.983918 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -43.850 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: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -487.936273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.936273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.107235 (E_RNA) where: Base-Base interactions energy: -352.045 where: short stacking energy: -129.715 Base-Backbone interact. energy: -0.019 local terms energy: -136.042562 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -498.067731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.067731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.466090 (E_RNA) where: Base-Base interactions energy: -352.941 where: short stacking energy: -140.520 Base-Backbone interact. energy: -0.001 local terms energy: -147.490700 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.966 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -426.701892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.701892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.176173 (E_RNA) where: Base-Base interactions energy: -302.983 where: short stacking energy: -111.800 Base-Backbone interact. energy: -0.902 local terms energy: -124.291201 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -31.338 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -280.803507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.803507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.841532 (E_RNA) where: Base-Base interactions energy: -209.626 where: short stacking energy: -72.771 Base-Backbone interact. energy: 2.509 local terms energy: -90.724847 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -20.305 Dist. restrs. and SS energy: 17.038 (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: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -541.402682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.402682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.985325 (E_RNA) where: Base-Base interactions energy: -380.971 where: short stacking energy: -149.216 Base-Backbone interact. energy: -0.001 local terms energy: -161.013012 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -47.664 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: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -544.128781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.128781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.274267 (E_RNA) where: Base-Base interactions energy: -382.613 where: short stacking energy: -149.299 Base-Backbone interact. energy: -0.002 local terms energy: -161.659430 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -49.528 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: 427 Temperature: 1.000000 Total energy: -519.792758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.792758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.156170 (E_RNA) where: Base-Base interactions energy: -362.369 where: short stacking energy: -136.889 Base-Backbone interact. energy: -0.002 local terms energy: -157.785506 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -514.238891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.238891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.666991 (E_RNA) where: Base-Base interactions energy: -355.414 where: short stacking energy: -146.998 Base-Backbone interact. energy: -0.153 local terms energy: -159.099687 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -48.122 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: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -511.220897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.220897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.725359 (E_RNA) where: Base-Base interactions energy: -371.204 where: short stacking energy: -142.719 Base-Backbone interact. energy: -0.387 local terms energy: -140.134567 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -503.864233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.864233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.132165 (E_RNA) where: Base-Base interactions energy: -356.219 where: short stacking energy: -135.087 Base-Backbone interact. energy: -0.158 local terms energy: -147.754933 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -39.588 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: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -476.630221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.630221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.350148 (E_RNA) where: Base-Base interactions energy: -345.339 where: short stacking energy: -131.381 Base-Backbone interact. energy: -0.396 local terms energy: -131.615938 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -490.614539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.614539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.986890 (E_RNA) where: Base-Base interactions energy: -353.343 where: short stacking energy: -138.732 Base-Backbone interact. energy: -0.006 local terms energy: -138.638305 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -432.529940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.529940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.392715 (E_RNA) where: Base-Base interactions energy: -311.972 where: short stacking energy: -108.085 Base-Backbone interact. energy: 1.491 local terms energy: -124.912409 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -31.509 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -263.297085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.297085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.897587 (E_RNA) where: Base-Base interactions energy: -179.897 where: short stacking energy: -62.617 Base-Backbone interact. energy: -0.382 local terms energy: -104.617806 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -14.271 Dist. restrs. and SS energy: 21.601 (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: 428 Temperature: 0.900000 Total energy: -552.008151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.008151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.260168 (E_RNA) where: Base-Base interactions energy: -380.969 where: short stacking energy: -151.991 Base-Backbone interact. energy: -0.001 local terms energy: -171.289502 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -539.306556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.306556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.634311 (E_RNA) where: Base-Base interactions energy: -379.667 where: short stacking energy: -148.515 Base-Backbone interact. energy: -0.007 local terms energy: -159.960421 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -522.542657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.542657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.687818 (E_RNA) where: Base-Base interactions energy: -363.599 where: short stacking energy: -142.714 Base-Backbone interact. energy: -0.004 local terms energy: -160.502885 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -526.277598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.277598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.837164 (E_RNA) where: Base-Base interactions energy: -368.273 where: short stacking energy: -146.996 Base-Backbone interact. energy: -0.000 local terms energy: -158.563397 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -49.562 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: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -513.248553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.248553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.507519 (E_RNA) where: Base-Base interactions energy: -365.487 where: short stacking energy: -137.326 Base-Backbone interact. energy: -0.002 local terms energy: -148.018494 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -43.002 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: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -499.144982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.144982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.033283 (E_RNA) where: Base-Base interactions energy: -354.906 where: short stacking energy: -146.570 Base-Backbone interact. energy: -0.039 local terms energy: -145.968156 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -495.286379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.286379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.178492 (E_RNA) where: Base-Base interactions energy: -358.103 where: short stacking energy: -139.361 Base-Backbone interact. energy: -0.003 local terms energy: -138.072812 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -44.097 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: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -487.352657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.352657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.767848 (E_RNA) where: Base-Base interactions energy: -353.738 where: short stacking energy: -138.878 Base-Backbone interact. energy: -0.144 local terms energy: -133.886302 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -46.209 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: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -428.230623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.230623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.337808 (E_RNA) where: Base-Base interactions energy: -327.835 where: short stacking energy: -120.651 Base-Backbone interact. energy: 4.431 local terms energy: -106.933872 where: bonds (distance) C4'-P energy: -5.735 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -335.143813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.143813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.887610 (E_RNA) where: Base-Base interactions energy: -227.521 where: short stacking energy: -80.751 Base-Backbone interact. energy: -0.167 local terms energy: -118.339861 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: 8.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -546.053710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.053710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.397931 (E_RNA) where: Base-Base interactions energy: -382.156 where: short stacking energy: -154.134 Base-Backbone interact. energy: -0.003 local terms energy: -164.238189 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -538.662956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.662956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.102667 (E_RNA) where: Base-Base interactions energy: -380.046 where: short stacking energy: -155.085 Base-Backbone interact. energy: -0.004 local terms energy: -159.052602 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -531.088199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.088199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.400608 (E_RNA) where: Base-Base interactions energy: -364.246 where: short stacking energy: -146.779 Base-Backbone interact. energy: -0.009 local terms energy: -167.144712 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -524.467664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.467664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.830448 (E_RNA) where: Base-Base interactions energy: -365.173 where: short stacking energy: -140.925 Base-Backbone interact. energy: -0.037 local terms energy: -159.620815 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -46.688 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: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -518.931974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.931974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.485790 (E_RNA) where: Base-Base interactions energy: -363.760 where: short stacking energy: -151.564 Base-Backbone interact. energy: -0.304 local terms energy: -155.421870 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -497.631824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.631824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.143085 (E_RNA) where: Base-Base interactions energy: -355.925 where: short stacking energy: -136.817 Base-Backbone interact. energy: -0.004 local terms energy: -142.214896 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -506.428389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.428389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.113536 (E_RNA) where: Base-Base interactions energy: -356.244 where: short stacking energy: -139.335 Base-Backbone interact. energy: -0.000 local terms energy: -150.869286 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -47.482 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: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -450.208824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.208824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.293263 (E_RNA) where: Base-Base interactions energy: -325.129 where: short stacking energy: -124.294 Base-Backbone interact. energy: 2.874 local terms energy: -129.038328 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -482.340885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.340885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.966826 (E_RNA) where: Base-Base interactions energy: -337.167 where: short stacking energy: -135.133 Base-Backbone interact. energy: 0.497 local terms energy: -146.297202 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -318.568852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.568852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.817038 (E_RNA) where: Base-Base interactions energy: -223.496 where: short stacking energy: -82.406 Base-Backbone interact. energy: -0.888 local terms energy: -104.433349 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -21.527 Dist. restrs. and SS energy: 10.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -538.663494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.663494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.133735 (E_RNA) where: Base-Base interactions energy: -371.826 where: short stacking energy: -142.338 Base-Backbone interact. energy: -0.000 local terms energy: -167.307456 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -47.846 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: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -535.244210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.244210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.335720 (E_RNA) where: Base-Base interactions energy: -381.041 where: short stacking energy: -156.350 Base-Backbone interact. energy: -0.092 local terms energy: -154.972003 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -525.591415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.591415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.422130 (E_RNA) where: Base-Base interactions energy: -368.214 where: short stacking energy: -147.162 Base-Backbone interact. energy: -0.637 local terms energy: -157.571661 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -517.930913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.930913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.284836 (E_RNA) where: Base-Base interactions energy: -362.863 where: short stacking energy: -137.862 Base-Backbone interact. energy: 0.275 local terms energy: -155.696217 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -507.280372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.280372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.522464 (E_RNA) where: Base-Base interactions energy: -363.639 where: short stacking energy: -146.260 Base-Backbone interact. energy: -0.002 local terms energy: -143.881013 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -511.330323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.330323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.627647 (E_RNA) where: Base-Base interactions energy: -366.025 where: short stacking energy: -138.108 Base-Backbone interact. energy: -0.004 local terms energy: -145.598796 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -46.279 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: 430 Temperature: 1.200000 Total energy: -469.620389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.620389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.205404 (E_RNA) where: Base-Base interactions energy: -335.098 where: short stacking energy: -119.102 Base-Backbone interact. energy: -0.811 local terms energy: -134.295836 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -480.356329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.356329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.559217 (E_RNA) where: Base-Base interactions energy: -348.384 where: short stacking energy: -129.438 Base-Backbone interact. energy: 0.082 local terms energy: -132.257191 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -475.190621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.190621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.915113 (E_RNA) where: Base-Base interactions energy: -335.375 where: short stacking energy: -126.462 Base-Backbone interact. energy: -0.279 local terms energy: -140.261786 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -336.722705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.722705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.578316 (E_RNA) where: Base-Base interactions energy: -238.680 where: short stacking energy: -96.161 Base-Backbone interact. energy: -0.351 local terms energy: -107.173906 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 8.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -552.961976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.961976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.176235 (E_RNA) where: Base-Base interactions energy: -385.463 where: short stacking energy: -154.752 Base-Backbone interact. energy: -0.006 local terms energy: -167.706578 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -544.079356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.079356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.206934 (E_RNA) where: Base-Base interactions energy: -377.565 where: short stacking energy: -147.956 Base-Backbone interact. energy: -0.003 local terms energy: -167.622610 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -46.271 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -529.208457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.208457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.333332 (E_RNA) where: Base-Base interactions energy: -374.827 where: short stacking energy: -153.077 Base-Backbone interact. energy: -0.008 local terms energy: -154.797299 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -512.821492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.821492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.964015 (E_RNA) where: Base-Base interactions energy: -360.095 where: short stacking energy: -140.800 Base-Backbone interact. energy: -0.000 local terms energy: -152.868805 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -46.974 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: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -510.820153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.820153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.186853 (E_RNA) where: Base-Base interactions energy: -358.476 where: short stacking energy: -135.218 Base-Backbone interact. energy: -0.414 local terms energy: -152.297453 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -44.719 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: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -517.932757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.932757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.065723 (E_RNA) where: Base-Base interactions energy: -363.977 where: short stacking energy: -144.564 Base-Backbone interact. energy: -0.005 local terms energy: -154.083875 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -50.660 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: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -449.826409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.826409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.716487 (E_RNA) where: Base-Base interactions energy: -308.100 where: short stacking energy: -116.992 Base-Backbone interact. energy: -0.980 local terms energy: -141.637173 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -38.944 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: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -475.795839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.795839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.379377 (E_RNA) where: Base-Base interactions energy: -346.500 where: short stacking energy: -133.731 Base-Backbone interact. energy: -0.207 local terms energy: -129.672202 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -13.829 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -477.501247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.501247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.170191 (E_RNA) where: Base-Base interactions energy: -345.425 where: short stacking energy: -131.043 Base-Backbone interact. energy: -0.166 local terms energy: -132.579430 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -339.887490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.887490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.059858 (E_RNA) where: Base-Base interactions energy: -243.848 where: short stacking energy: -89.321 Base-Backbone interact. energy: 0.953 local terms energy: -107.164708 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -26.163 Dist. restrs. and SS energy: 10.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -543.835438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.835438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.423319 (E_RNA) where: Base-Base interactions energy: -381.413 where: short stacking energy: -155.136 Base-Backbone interact. energy: -0.002 local terms energy: -163.919849 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -531.105472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.105472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.664087 (E_RNA) where: Base-Base interactions energy: -373.633 where: short stacking energy: -151.319 Base-Backbone interact. energy: -0.209 local terms energy: -157.822588 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -46.870 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: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -531.093778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.093778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.405686 (E_RNA) where: Base-Base interactions energy: -375.401 where: short stacking energy: -147.970 Base-Backbone interact. energy: -0.006 local terms energy: -155.998795 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -510.208876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.208876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.020402 (E_RNA) where: Base-Base interactions energy: -357.931 where: short stacking energy: -142.582 Base-Backbone interact. energy: -0.063 local terms energy: -153.026033 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -47.050 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: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -515.467154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.467154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.243868 (E_RNA) where: Base-Base interactions energy: -368.184 where: short stacking energy: -149.064 Base-Backbone interact. energy: -0.012 local terms energy: -148.047896 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -507.019516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.019516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.339445 (E_RNA) where: Base-Base interactions energy: -359.371 where: short stacking energy: -142.766 Base-Backbone interact. energy: -0.003 local terms energy: -147.965196 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -489.396789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.396789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.604269 (E_RNA) where: Base-Base interactions energy: -359.319 where: short stacking energy: -137.526 Base-Backbone interact. energy: 0.341 local terms energy: -130.626553 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -11.287 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -45.454 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: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -441.200630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.200630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.386962 (E_RNA) where: Base-Base interactions energy: -320.058 where: short stacking energy: -121.577 Base-Backbone interact. energy: -1.245 local terms energy: -124.529002 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -481.147950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.147950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.692302 (E_RNA) where: Base-Base interactions energy: -348.793 where: short stacking energy: -139.202 Base-Backbone interact. energy: -0.044 local terms energy: -132.855675 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -44.437 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: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -355.543859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.543859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.929156 (E_RNA) where: Base-Base interactions energy: -243.825 where: short stacking energy: -94.155 Base-Backbone interact. energy: 0.513 local terms energy: -124.616513 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: 12.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -537.685418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.685418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.104350 (E_RNA) where: Base-Base interactions energy: -379.039 where: short stacking energy: -147.728 Base-Backbone interact. energy: -0.118 local terms energy: -159.178437 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -529.842218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.842218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.057647 (E_RNA) where: Base-Base interactions energy: -377.595 where: short stacking energy: -143.961 Base-Backbone interact. energy: -0.020 local terms energy: -152.442665 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -45.524 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: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -539.427165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.427165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.733713 (E_RNA) where: Base-Base interactions energy: -381.451 where: short stacking energy: -150.373 Base-Backbone interact. energy: -0.017 local terms energy: -158.265124 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -527.081011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.081011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.325130 (E_RNA) where: Base-Base interactions energy: -374.593 where: short stacking energy: -151.089 Base-Backbone interact. energy: -0.001 local terms energy: -152.731995 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -48.143 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: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -516.336081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.336081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.634424 (E_RNA) where: Base-Base interactions energy: -367.351 where: short stacking energy: -144.081 Base-Backbone interact. energy: -0.001 local terms energy: -149.282673 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -47.303 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: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -513.692267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.692267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.086858 (E_RNA) where: Base-Base interactions energy: -363.809 where: short stacking energy: -150.295 Base-Backbone interact. energy: -0.001 local terms energy: -150.276898 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -48.411 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: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -491.873361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.873361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.296714 (E_RNA) where: Base-Base interactions energy: -348.291 where: short stacking energy: -130.154 Base-Backbone interact. energy: 0.146 local terms energy: -146.022741 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.871 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -486.753226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.753226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.836525 (E_RNA) where: Base-Base interactions energy: -352.833 where: short stacking energy: -133.299 Base-Backbone interact. energy: -0.424 local terms energy: -133.580117 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -46.114 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: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -418.300316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.300316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.430049 (E_RNA) where: Base-Base interactions energy: -305.083 where: short stacking energy: -112.616 Base-Backbone interact. energy: 0.101 local terms energy: -121.348785 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 6.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.901 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -343.680655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.680655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.068025 (E_RNA) where: Base-Base interactions energy: -244.627 where: short stacking energy: -86.309 Base-Backbone interact. energy: 1.669 local terms energy: -109.576969 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -25.743 Dist. restrs. and SS energy: 8.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -544.293444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.293444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.226737 (E_RNA) where: Base-Base interactions energy: -376.516 where: short stacking energy: -150.221 Base-Backbone interact. energy: -0.002 local terms energy: -168.708047 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -50.052 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: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -535.350981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.350981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.683332 (E_RNA) where: Base-Base interactions energy: -374.237 where: short stacking energy: -147.109 Base-Backbone interact. energy: -0.006 local terms energy: -163.579794 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -527.913731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.913731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.081584 (E_RNA) where: Base-Base interactions energy: -366.704 where: short stacking energy: -142.532 Base-Backbone interact. energy: -0.002 local terms energy: -161.375599 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -47.602 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: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -522.278047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.278047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.542958 (E_RNA) where: Base-Base interactions energy: -368.744 where: short stacking energy: -147.015 Base-Backbone interact. energy: -0.005 local terms energy: -153.794244 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -507.448603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.448603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.581400 (E_RNA) where: Base-Base interactions energy: -363.339 where: short stacking energy: -142.117 Base-Backbone interact. energy: -0.007 local terms energy: -144.235497 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -502.287168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.287168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.900359 (E_RNA) where: Base-Base interactions energy: -356.941 where: short stacking energy: -139.402 Base-Backbone interact. energy: -0.020 local terms energy: -145.939844 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -481.725785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.725785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.924947 (E_RNA) where: Base-Base interactions energy: -343.160 where: short stacking energy: -134.695 Base-Backbone interact. energy: -0.005 local terms energy: -138.760228 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -41.384 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: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -479.250858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.250858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.857326 (E_RNA) where: Base-Base interactions energy: -345.508 where: short stacking energy: -130.604 Base-Backbone interact. energy: -0.022 local terms energy: -134.327910 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -43.412 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: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -373.060793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.060793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.486129 (E_RNA) where: Base-Base interactions energy: -270.224 where: short stacking energy: -96.875 Base-Backbone interact. energy: 2.194 local terms energy: -112.455858 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -26.836 Dist. restrs. and SS energy: 7.425 (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: 434 Temperature: 1.350000 Total energy: -400.803438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.803438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.385912 (E_RNA) where: Base-Base interactions energy: -294.331 where: short stacking energy: -102.481 Base-Backbone interact. energy: 0.515 local terms energy: -113.570127 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -32.430 Dist. restrs. and SS energy: 6.582 (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: 435 Temperature: 0.900000 Total energy: -548.130902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.130902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.267111 (E_RNA) where: Base-Base interactions energy: -384.478 where: short stacking energy: -153.861 Base-Backbone interact. energy: -0.001 local terms energy: -163.788484 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -540.935937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.935937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.123015 (E_RNA) where: Base-Base interactions energy: -376.981 where: short stacking energy: -150.589 Base-Backbone interact. energy: -0.001 local terms energy: -164.141136 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -49.816 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: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -522.014273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.014273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.509009 (E_RNA) where: Base-Base interactions energy: -361.144 where: short stacking energy: -140.303 Base-Backbone interact. energy: -0.475 local terms energy: -161.577167 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -514.874793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.874793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.098830 (E_RNA) where: Base-Base interactions energy: -373.508 where: short stacking energy: -146.950 Base-Backbone interact. energy: -0.066 local terms energy: -141.524521 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -520.703515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.703515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.987001 (E_RNA) where: Base-Base interactions energy: -361.890 where: short stacking energy: -140.569 Base-Backbone interact. energy: -0.004 local terms energy: -159.092667 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -511.133054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.133054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.382433 (E_RNA) where: Base-Base interactions energy: -363.741 where: short stacking energy: -145.038 Base-Backbone interact. energy: -0.046 local terms energy: -147.595437 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -50.882 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: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -498.548400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.548400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.853532 (E_RNA) where: Base-Base interactions energy: -352.196 where: short stacking energy: -137.822 Base-Backbone interact. energy: -0.004 local terms energy: -146.652734 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -474.736534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.736534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.529628 (E_RNA) where: Base-Base interactions energy: -339.288 where: short stacking energy: -128.966 Base-Backbone interact. energy: -0.003 local terms energy: -136.238881 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -378.947155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.947155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.552175 (E_RNA) where: Base-Base interactions energy: -270.750 where: short stacking energy: -97.535 Base-Backbone interact. energy: -0.492 local terms energy: -110.310651 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -413.175021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.175021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.375218 (E_RNA) where: Base-Base interactions energy: -297.023 where: short stacking energy: -107.665 Base-Backbone interact. energy: 0.032 local terms energy: -117.626572 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -30.623 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -554.652786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.652786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.774615 (E_RNA) where: Base-Base interactions energy: -383.302 where: short stacking energy: -153.192 Base-Backbone interact. energy: -0.006 local terms energy: -171.466757 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -51.091 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: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -542.385612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.385612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.706303 (E_RNA) where: Base-Base interactions energy: -380.947 where: short stacking energy: -155.025 Base-Backbone interact. energy: -0.513 local terms energy: -161.246181 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -45.710 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: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -537.925708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.925708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.111787 (E_RNA) where: Base-Base interactions energy: -383.283 where: short stacking energy: -155.801 Base-Backbone interact. energy: -0.062 local terms energy: -154.859372 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -526.558388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.558388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.901939 (E_RNA) where: Base-Base interactions energy: -376.493 where: short stacking energy: -152.034 Base-Backbone interact. energy: -0.001 local terms energy: -150.408425 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -49.306 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: 436 Temperature: 1.100000 Total energy: -514.402242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.402242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.761558 (E_RNA) where: Base-Base interactions energy: -368.772 where: short stacking energy: -140.492 Base-Backbone interact. energy: -0.001 local terms energy: -145.988953 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -519.209081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.209081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.411843 (E_RNA) where: Base-Base interactions energy: -365.677 where: short stacking energy: -142.708 Base-Backbone interact. energy: -0.012 local terms energy: -153.722887 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -46.280 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: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -496.250527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.250527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.696193 (E_RNA) where: Base-Base interactions energy: -360.290 where: short stacking energy: -145.264 Base-Backbone interact. energy: -0.005 local terms energy: -136.400429 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -47.878 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: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -491.059536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.059536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.784231 (E_RNA) where: Base-Base interactions energy: -352.387 where: short stacking energy: -131.295 Base-Backbone interact. energy: 0.194 local terms energy: -139.591413 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -443.474225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.474225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.196397 (E_RNA) where: Base-Base interactions energy: -319.086 where: short stacking energy: -114.742 Base-Backbone interact. energy: 0.006 local terms energy: -128.735818 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.619 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -348.818645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.818645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.157192 (E_RNA) where: Base-Base interactions energy: -241.801 where: short stacking energy: -89.215 Base-Backbone interact. energy: -1.114 local terms energy: -116.508282 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -24.622 Dist. restrs. and SS energy: 10.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -545.333892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.333892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.559908 (E_RNA) where: Base-Base interactions energy: -384.105 where: short stacking energy: -153.450 Base-Backbone interact. energy: -0.012 local terms energy: -161.442155 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -527.342387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.342387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.617102 (E_RNA) where: Base-Base interactions energy: -368.973 where: short stacking energy: -142.946 Base-Backbone interact. energy: -0.103 local terms energy: -158.541251 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -527.189393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.189393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.725526 (E_RNA) where: Base-Base interactions energy: -373.772 where: short stacking energy: -142.969 Base-Backbone interact. energy: -0.040 local terms energy: -153.913868 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -515.579134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.579134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.877698 (E_RNA) where: Base-Base interactions energy: -371.008 where: short stacking energy: -145.448 Base-Backbone interact. energy: -0.001 local terms energy: -144.869058 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -515.696639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.696639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.944927 (E_RNA) where: Base-Base interactions energy: -372.984 where: short stacking energy: -146.530 Base-Backbone interact. energy: -0.001 local terms energy: -142.960221 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -503.556027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.556027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.716278 (E_RNA) where: Base-Base interactions energy: -358.290 where: short stacking energy: -142.072 Base-Backbone interact. energy: -0.002 local terms energy: -146.136514 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -42.833 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -492.512203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.512203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.862183 (E_RNA) where: Base-Base interactions energy: -358.411 where: short stacking energy: -135.035 Base-Backbone interact. energy: -0.006 local terms energy: -134.445145 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -44.600 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -469.326558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.326558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.343050 (E_RNA) where: Base-Base interactions energy: -336.632 where: short stacking energy: -131.088 Base-Backbone interact. energy: 0.873 local terms energy: -134.953319 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -413.275935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.275935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.201858 (E_RNA) where: Base-Base interactions energy: -299.842 where: short stacking energy: -111.212 Base-Backbone interact. energy: -0.707 local terms energy: -116.663022 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -316.167284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.167284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.271550 (E_RNA) where: Base-Base interactions energy: -221.601 where: short stacking energy: -91.398 Base-Backbone interact. energy: 1.208 local terms energy: -111.092694 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -18.874 Dist. restrs. and SS energy: 15.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -541.067957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.067957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.248922 (E_RNA) where: Base-Base interactions energy: -380.852 where: short stacking energy: -149.444 Base-Backbone interact. energy: -0.002 local terms energy: -160.395079 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -48.209 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: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -528.483214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.483214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.046316 (E_RNA) where: Base-Base interactions energy: -368.197 where: short stacking energy: -145.114 Base-Backbone interact. energy: -0.012 local terms energy: -162.108247 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -528.560601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.560601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.971072 (E_RNA) where: Base-Base interactions energy: -369.892 where: short stacking energy: -151.189 Base-Backbone interact. energy: -0.004 local terms energy: -159.074373 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -523.371616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.371616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.398980 (E_RNA) where: Base-Base interactions energy: -368.416 where: short stacking energy: -139.226 Base-Backbone interact. energy: -0.045 local terms energy: -155.771547 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -44.242 Dist. restrs. and SS energy: 0.027 (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: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -512.819673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.819673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.990431 (E_RNA) where: Base-Base interactions energy: -363.066 where: short stacking energy: -142.958 Base-Backbone interact. energy: -0.002 local terms energy: -149.922321 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -517.005387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.005387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.396552 (E_RNA) where: Base-Base interactions energy: -369.177 where: short stacking energy: -143.280 Base-Backbone interact. energy: -0.003 local terms energy: -148.216778 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -49.555 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: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -503.408966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.408966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.562387 (E_RNA) where: Base-Base interactions energy: -359.899 where: short stacking energy: -135.309 Base-Backbone interact. energy: -0.168 local terms energy: -143.642834 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -479.535834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.535834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.851837 (E_RNA) where: Base-Base interactions energy: -346.147 where: short stacking energy: -128.253 Base-Backbone interact. energy: -0.008 local terms energy: -133.697283 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -45.932 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: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -434.471900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.471900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.665360 (E_RNA) where: Base-Base interactions energy: -304.478 where: short stacking energy: -119.434 Base-Backbone interact. energy: 0.502 local terms energy: -133.602733 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -329.753990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.753990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.183630 (E_RNA) where: Base-Base interactions energy: -238.351 where: short stacking energy: -79.686 Base-Backbone interact. energy: -0.420 local terms energy: -98.497400 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: 7.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -546.163647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.163647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.376485 (E_RNA) where: Base-Base interactions energy: -381.990 where: short stacking energy: -153.472 Base-Backbone interact. energy: -0.017 local terms energy: -164.369291 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -533.024295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.024295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.533565 (E_RNA) where: Base-Base interactions energy: -370.880 where: short stacking energy: -144.143 Base-Backbone interact. energy: -0.072 local terms energy: -162.581857 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -520.859801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.859801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.094435 (E_RNA) where: Base-Base interactions energy: -364.541 where: short stacking energy: -136.969 Base-Backbone interact. energy: -0.164 local terms energy: -157.570148 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -530.210376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.210376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.614635 (E_RNA) where: Base-Base interactions energy: -376.600 where: short stacking energy: -150.033 Base-Backbone interact. energy: -0.001 local terms energy: -154.013885 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -509.458146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.458146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.772358 (E_RNA) where: Base-Base interactions energy: -360.801 where: short stacking energy: -140.361 Base-Backbone interact. energy: -0.627 local terms energy: -148.348897 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -497.409880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.409880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.984074 (E_RNA) where: Base-Base interactions energy: -356.643 where: short stacking energy: -132.871 Base-Backbone interact. energy: -0.019 local terms energy: -141.322261 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -42.445 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: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -515.837049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.837049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.161999 (E_RNA) where: Base-Base interactions energy: -364.533 where: short stacking energy: -144.314 Base-Backbone interact. energy: -0.001 local terms energy: -151.628222 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -46.588 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: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -431.407800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.407800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.766026 (E_RNA) where: Base-Base interactions energy: -310.046 where: short stacking energy: -109.480 Base-Backbone interact. energy: -1.760 local terms energy: -126.284029 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -30.189 Dist. restrs. and SS energy: 5.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -460.084660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.084660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.006024 (E_RNA) where: Base-Base interactions energy: -343.831 where: short stacking energy: -135.004 Base-Backbone interact. energy: -0.001 local terms energy: -117.323215 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -346.256741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.256741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.010279 (E_RNA) where: Base-Base interactions energy: -242.319 where: short stacking energy: -87.017 Base-Backbone interact. energy: -0.243 local terms energy: -109.447730 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -21.934 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -534.703311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.703311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.812864 (E_RNA) where: Base-Base interactions energy: -378.911 where: short stacking energy: -150.268 Base-Backbone interact. energy: -0.070 local terms energy: -155.831796 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -535.110652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.110652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.279544 (E_RNA) where: Base-Base interactions energy: -381.280 where: short stacking energy: -151.429 Base-Backbone interact. energy: -0.014 local terms energy: -153.985330 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -534.268787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.268787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.327843 (E_RNA) where: Base-Base interactions energy: -376.692 where: short stacking energy: -151.859 Base-Backbone interact. energy: -0.001 local terms energy: -157.634590 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -52.300 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: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -530.274246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.274246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.362449 (E_RNA) where: Base-Base interactions energy: -376.558 where: short stacking energy: -146.522 Base-Backbone interact. energy: -0.290 local terms energy: -153.513948 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -507.750002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.750002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.275908 (E_RNA) where: Base-Base interactions energy: -365.082 where: short stacking energy: -143.025 Base-Backbone interact. energy: -0.027 local terms energy: -143.167160 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -495.803725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.803725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.041191 (E_RNA) where: Base-Base interactions energy: -354.803 where: short stacking energy: -132.700 Base-Backbone interact. energy: -0.330 local terms energy: -140.908779 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -44.389 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: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -489.171433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.171433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.384561 (E_RNA) where: Base-Base interactions energy: -344.342 where: short stacking energy: -125.195 Base-Backbone interact. energy: -0.002 local terms energy: -145.374689 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -430.433027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.433027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.375002 (E_RNA) where: Base-Base interactions energy: -304.073 where: short stacking energy: -111.870 Base-Backbone interact. energy: -0.072 local terms energy: -129.338290 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -33.962 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -463.126772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.126772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.393598 (E_RNA) where: Base-Base interactions energy: -342.626 where: short stacking energy: -129.715 Base-Backbone interact. energy: -0.041 local terms energy: -121.726372 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -376.818544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.818544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.554602 (E_RNA) where: Base-Base interactions energy: -268.927 where: short stacking energy: -104.163 Base-Backbone interact. energy: 1.906 local terms energy: -114.533946 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -34.425 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -539.145371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.145371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.558070 (E_RNA) where: Base-Base interactions energy: -383.442 where: short stacking energy: -158.903 Base-Backbone interact. energy: -0.003 local terms energy: -156.113344 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -49.031 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: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -534.955485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.955485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.141463 (E_RNA) where: Base-Base interactions energy: -382.304 where: short stacking energy: -150.340 Base-Backbone interact. energy: -0.002 local terms energy: -152.835860 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -48.151 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: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -526.999756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.999756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.313435 (E_RNA) where: Base-Base interactions energy: -368.567 where: short stacking energy: -146.834 Base-Backbone interact. energy: -0.015 local terms energy: -158.731381 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -522.264884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.264884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.534216 (E_RNA) where: Base-Base interactions energy: -372.620 where: short stacking energy: -149.954 Base-Backbone interact. energy: -0.004 local terms energy: -150.846636 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.269 (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: 441 Temperature: 1.100000 Total energy: -518.567063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.567063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.885839 (E_RNA) where: Base-Base interactions energy: -364.069 where: short stacking energy: -141.645 Base-Backbone interact. energy: -0.007 local terms energy: -155.322130 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -502.030276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.030276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.302668 (E_RNA) where: Base-Base interactions energy: -365.324 where: short stacking energy: -140.607 Base-Backbone interact. energy: -0.004 local terms energy: -137.123782 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -497.084936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.084936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.457917 (E_RNA) where: Base-Base interactions energy: -352.349 where: short stacking energy: -136.397 Base-Backbone interact. energy: -0.239 local terms energy: -144.869617 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -428.954345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.954345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.344696 (E_RNA) where: Base-Base interactions energy: -319.303 where: short stacking energy: -115.994 Base-Backbone interact. energy: 0.995 local terms energy: -115.598050 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -33.792 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.561 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -434.826409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.826409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.742476 (E_RNA) where: Base-Base interactions energy: -318.407 where: short stacking energy: -114.717 Base-Backbone interact. energy: 0.532 local terms energy: -118.868199 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -34.068 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -399.691555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.691555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.075767 (E_RNA) where: Base-Base interactions energy: -282.852 where: short stacking energy: -90.807 Base-Backbone interact. energy: 0.072 local terms energy: -121.296435 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -33.888 Dist. restrs. and SS energy: 4.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -537.872618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.872618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.015921 (E_RNA) where: Base-Base interactions energy: -376.209 where: short stacking energy: -148.399 Base-Backbone interact. energy: -0.106 local terms energy: -161.700638 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -527.210020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.210020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.289428 (E_RNA) where: Base-Base interactions energy: -376.411 where: short stacking energy: -148.040 Base-Backbone interact. energy: -0.001 local terms energy: -150.926661 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -527.125201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.125201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.240064 (E_RNA) where: Base-Base interactions energy: -371.296 where: short stacking energy: -146.433 Base-Backbone interact. energy: -0.000 local terms energy: -155.944183 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -519.811254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.811254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.145882 (E_RNA) where: Base-Base interactions energy: -367.036 where: short stacking energy: -140.626 Base-Backbone interact. energy: -0.035 local terms energy: -153.984436 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -514.554688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.554688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.941457 (E_RNA) where: Base-Base interactions energy: -368.433 where: short stacking energy: -151.233 Base-Backbone interact. energy: -0.002 local terms energy: -148.472300 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.965 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -512.815980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.815980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.084740 (E_RNA) where: Base-Base interactions energy: -364.758 where: short stacking energy: -138.126 Base-Backbone interact. energy: -0.001 local terms energy: -148.325559 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -502.866913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.866913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.332392 (E_RNA) where: Base-Base interactions energy: -364.730 where: short stacking energy: -141.537 Base-Backbone interact. energy: -0.103 local terms energy: -138.498855 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -48.048 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: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -447.778733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.778733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.318405 (E_RNA) where: Base-Base interactions energy: -304.311 where: short stacking energy: -118.936 Base-Backbone interact. energy: -0.296 local terms energy: -145.711141 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -400.332784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.332784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.336991 (E_RNA) where: Base-Base interactions energy: -289.942 where: short stacking energy: -102.154 Base-Backbone interact. energy: 0.205 local terms energy: -111.599105 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -434.954237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.954237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.308745 (E_RNA) where: Base-Base interactions energy: -314.250 where: short stacking energy: -112.336 Base-Backbone interact. energy: -0.047 local terms energy: -122.012671 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -535.779311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.779311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.843827 (E_RNA) where: Base-Base interactions energy: -377.634 where: short stacking energy: -146.450 Base-Backbone interact. energy: -0.002 local terms energy: -158.207870 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -534.550191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.550191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.022070 (E_RNA) where: Base-Base interactions energy: -374.140 where: short stacking energy: -145.081 Base-Backbone interact. energy: -0.106 local terms energy: -160.776193 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -532.033279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.033279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.143409 (E_RNA) where: Base-Base interactions energy: -365.215 where: short stacking energy: -139.332 Base-Backbone interact. energy: -0.094 local terms energy: -166.834167 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -49.874 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: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -522.285967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.285967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.383418 (E_RNA) where: Base-Base interactions energy: -372.761 where: short stacking energy: -145.230 Base-Backbone interact. energy: -0.008 local terms energy: -149.613772 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -48.215 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: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -513.212322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.212322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.647928 (E_RNA) where: Base-Base interactions energy: -366.673 where: short stacking energy: -148.958 Base-Backbone interact. energy: -0.176 local terms energy: -147.566164 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -509.613561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.613561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.728813 (E_RNA) where: Base-Base interactions energy: -362.474 where: short stacking energy: -139.308 Base-Backbone interact. energy: -0.004 local terms energy: -147.251089 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -47.115 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: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -488.827346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.827346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.264544 (E_RNA) where: Base-Base interactions energy: -355.753 where: short stacking energy: -138.760 Base-Backbone interact. energy: -0.006 local terms energy: -133.505396 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -11.935 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -442.635783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.635783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.256093 (E_RNA) where: Base-Base interactions energy: -316.204 where: short stacking energy: -116.220 Base-Backbone interact. energy: -1.274 local terms energy: -127.777689 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -31.016 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -417.517107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.517107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.672551 (E_RNA) where: Base-Base interactions energy: -287.640 where: short stacking energy: -112.138 Base-Backbone interact. energy: 0.848 local terms energy: -134.880043 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -434.084285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.084285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.695849 (E_RNA) where: Base-Base interactions energy: -323.835 where: short stacking energy: -113.845 Base-Backbone interact. energy: -0.615 local terms energy: -113.613535 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.367 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -540.857855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.857855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.010951 (E_RNA) where: Base-Base interactions energy: -381.758 where: short stacking energy: -147.875 Base-Backbone interact. energy: -0.003 local terms energy: -159.249324 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -46.273 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: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -539.461638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.461638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.904570 (E_RNA) where: Base-Base interactions energy: -370.044 where: short stacking energy: -142.974 Base-Backbone interact. energy: -0.008 local terms energy: -169.852162 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -49.217 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: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -524.011203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.011203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.343845 (E_RNA) where: Base-Base interactions energy: -377.476 where: short stacking energy: -156.210 Base-Backbone interact. energy: -0.001 local terms energy: -147.396173 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -515.304761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.304761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.623018 (E_RNA) where: Base-Base interactions energy: -365.827 where: short stacking energy: -141.140 Base-Backbone interact. energy: -0.001 local terms energy: -149.794549 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -507.981931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.981931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.614862 (E_RNA) where: Base-Base interactions energy: -354.763 where: short stacking energy: -145.383 Base-Backbone interact. energy: -0.010 local terms energy: -153.841841 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -512.874022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.874022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.174222 (E_RNA) where: Base-Base interactions energy: -366.791 where: short stacking energy: -145.073 Base-Backbone interact. energy: -0.059 local terms energy: -146.974708 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -507.124333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.124333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.378975 (E_RNA) where: Base-Base interactions energy: -366.882 where: short stacking energy: -141.836 Base-Backbone interact. energy: -0.006 local terms energy: -140.490937 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -45.579 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: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -425.570995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.570995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.375128 (E_RNA) where: Base-Base interactions energy: -304.639 where: short stacking energy: -105.890 Base-Backbone interact. energy: 0.472 local terms energy: -124.207971 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -30.204 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -416.597913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.597913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.587048 (E_RNA) where: Base-Base interactions energy: -298.787 where: short stacking energy: -106.878 Base-Backbone interact. energy: -0.190 local terms energy: -120.512452 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.902 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -427.284630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.284630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.338633 (E_RNA) where: Base-Base interactions energy: -309.790 where: short stacking energy: -112.987 Base-Backbone interact. energy: 2.428 local terms energy: -122.818065 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -30.660 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -547.308181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.308181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.552143 (E_RNA) where: Base-Base interactions energy: -383.564 where: short stacking energy: -153.531 Base-Backbone interact. energy: 0.245 local terms energy: -164.232913 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -47.868 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: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -532.973286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.973286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.526733 (E_RNA) where: Base-Base interactions energy: -370.647 where: short stacking energy: -144.952 Base-Backbone interact. energy: -0.591 local terms energy: -162.548145 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -519.519851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.519851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.903682 (E_RNA) where: Base-Base interactions energy: -365.652 where: short stacking energy: -145.360 Base-Backbone interact. energy: -0.022 local terms energy: -154.289255 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -521.994211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.994211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.347522 (E_RNA) where: Base-Base interactions energy: -368.000 where: short stacking energy: -143.999 Base-Backbone interact. energy: -0.004 local terms energy: -154.343064 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -496.885857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.885857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.646154 (E_RNA) where: Base-Base interactions energy: -352.082 where: short stacking energy: -138.803 Base-Backbone interact. energy: -0.205 local terms energy: -145.359080 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -42.067 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -499.216871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.216871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.590995 (E_RNA) where: Base-Base interactions energy: -348.276 where: short stacking energy: -131.232 Base-Backbone interact. energy: -0.343 local terms energy: -150.972717 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -483.691679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.691679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.905907 (E_RNA) where: Base-Base interactions energy: -346.242 where: short stacking energy: -134.616 Base-Backbone interact. energy: 0.741 local terms energy: -138.404670 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -451.374717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.374717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.548947 (E_RNA) where: Base-Base interactions energy: -326.223 where: short stacking energy: -124.272 Base-Backbone interact. energy: -0.304 local terms energy: -126.022101 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -427.260007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.260007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.416436 (E_RNA) where: Base-Base interactions energy: -308.063 where: short stacking energy: -116.117 Base-Backbone interact. energy: -1.305 local terms energy: -123.292917 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 4.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -403.616249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.616249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.589197 (E_RNA) where: Base-Base interactions energy: -288.298 where: short stacking energy: -100.254 Base-Backbone interact. energy: 2.975 local terms energy: -120.574594 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -31.243 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -542.876445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.876445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.982581 (E_RNA) where: Base-Base interactions energy: -380.424 where: short stacking energy: -152.293 Base-Backbone interact. energy: -0.001 local terms energy: -162.557704 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -47.547 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: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -535.939024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.939024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.140252 (E_RNA) where: Base-Base interactions energy: -379.409 where: short stacking energy: -149.257 Base-Backbone interact. energy: 0.682 local terms energy: -157.413811 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -45.383 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: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -524.766978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.766978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.901470 (E_RNA) where: Base-Base interactions energy: -369.656 where: short stacking energy: -144.498 Base-Backbone interact. energy: -0.122 local terms energy: -155.632276 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -521.157026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.157026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.334635 (E_RNA) where: Base-Base interactions energy: -369.504 where: short stacking energy: -146.082 Base-Backbone interact. energy: -0.101 local terms energy: -151.729684 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -506.902938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.902938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.659032 (E_RNA) where: Base-Base interactions energy: -358.430 where: short stacking energy: -138.984 Base-Backbone interact. energy: -0.026 local terms energy: -149.203116 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -486.014676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.014676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.613131 (E_RNA) where: Base-Base interactions energy: -350.978 where: short stacking energy: -134.900 Base-Backbone interact. energy: -0.205 local terms energy: -135.430615 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -495.365392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.365392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.739681 (E_RNA) where: Base-Base interactions energy: -351.396 where: short stacking energy: -138.212 Base-Backbone interact. energy: -0.034 local terms energy: -144.309746 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -44.270 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: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -451.608397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.608397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.845626 (E_RNA) where: Base-Base interactions energy: -336.448 where: short stacking energy: -119.571 Base-Backbone interact. energy: 4.226 local terms energy: -119.623197 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -429.927922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.927922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.839501 (E_RNA) where: Base-Base interactions energy: -304.566 where: short stacking energy: -115.388 Base-Backbone interact. energy: 3.025 local terms energy: -131.701881 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -31.013 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -426.266114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.266114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.820567 (E_RNA) where: Base-Base interactions energy: -292.737 where: short stacking energy: -106.670 Base-Backbone interact. energy: -1.462 local terms energy: -136.621167 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -538.856491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.856491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.323515 (E_RNA) where: Base-Base interactions energy: -380.847 where: short stacking energy: -150.369 Base-Backbone interact. energy: -0.633 local terms energy: -157.843856 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -533.787348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.787348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.056589 (E_RNA) where: Base-Base interactions energy: -376.927 where: short stacking energy: -146.296 Base-Backbone interact. energy: -0.054 local terms energy: -158.008680 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -523.686622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.686622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.359275 (E_RNA) where: Base-Base interactions energy: -369.260 where: short stacking energy: -142.453 Base-Backbone interact. energy: -0.007 local terms energy: -155.092703 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -45.769 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -518.754126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.754126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.496213 (E_RNA) where: Base-Base interactions energy: -372.336 where: short stacking energy: -152.164 Base-Backbone interact. energy: -0.046 local terms energy: -147.113912 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -510.517612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.517612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.731807 (E_RNA) where: Base-Base interactions energy: -359.429 where: short stacking energy: -137.039 Base-Backbone interact. energy: -0.071 local terms energy: -151.231932 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -41.739 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: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -506.319968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.319968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.423490 (E_RNA) where: Base-Base interactions energy: -365.504 where: short stacking energy: -139.229 Base-Backbone interact. energy: -0.054 local terms energy: -140.865315 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -10.346 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -479.267744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.267744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.833694 (E_RNA) where: Base-Base interactions energy: -350.983 where: short stacking energy: -134.348 Base-Backbone interact. energy: -0.303 local terms energy: -128.547317 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -441.054727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.054727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.019943 (E_RNA) where: Base-Base interactions energy: -329.240 where: short stacking energy: -115.632 Base-Backbone interact. energy: 1.950 local terms energy: -114.979175 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -431.689939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.689939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.521972 (E_RNA) where: Base-Base interactions energy: -319.262 where: short stacking energy: -118.723 Base-Backbone interact. energy: 1.147 local terms energy: -115.406551 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -36.283 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -415.171501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.171501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.225969 (E_RNA) where: Base-Base interactions energy: -292.862 where: short stacking energy: -105.791 Base-Backbone interact. energy: -0.266 local terms energy: -125.569011 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -34.178 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -542.745567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.745567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.821440 (E_RNA) where: Base-Base interactions energy: -381.511 where: short stacking energy: -149.630 Base-Backbone interact. energy: -0.021 local terms energy: -161.289156 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -541.733130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.733130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.931474 (E_RNA) where: Base-Base interactions energy: -377.575 where: short stacking energy: -152.923 Base-Backbone interact. energy: -0.019 local terms energy: -164.336838 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -522.807470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.807470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.964894 (E_RNA) where: Base-Base interactions energy: -367.071 where: short stacking energy: -144.450 Base-Backbone interact. energy: -0.007 local terms energy: -155.886912 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -49.170 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: 448 Temperature: 1.050000 Total energy: -526.960651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.960651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.252313 (E_RNA) where: Base-Base interactions energy: -372.279 where: short stacking energy: -146.981 Base-Backbone interact. energy: -0.012 local terms energy: -154.960983 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -515.653509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.653509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.086423 (E_RNA) where: Base-Base interactions energy: -370.273 where: short stacking energy: -137.809 Base-Backbone interact. energy: -0.035 local terms energy: -145.778083 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -501.349102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.349102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.505010 (E_RNA) where: Base-Base interactions energy: -356.178 where: short stacking energy: -137.328 Base-Backbone interact. energy: -0.029 local terms energy: -145.297793 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -44.402 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: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -482.761392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.761392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.356276 (E_RNA) where: Base-Base interactions energy: -343.295 where: short stacking energy: -133.768 Base-Backbone interact. energy: -0.325 local terms energy: -139.735760 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -443.557996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.557996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.526560 (E_RNA) where: Base-Base interactions energy: -320.367 where: short stacking energy: -106.210 Base-Backbone interact. energy: -0.003 local terms energy: -124.157055 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -30.980 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -424.883185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.883185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.743646 (E_RNA) where: Base-Base interactions energy: -318.619 where: short stacking energy: -118.191 Base-Backbone interact. energy: 4.306 local terms energy: -112.429736 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -414.499943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.499943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.913180 (E_RNA) where: Base-Base interactions energy: -306.378 where: short stacking energy: -105.483 Base-Backbone interact. energy: 1.454 local terms energy: -111.284537 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -27.848 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -536.425045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.425045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.493092 (E_RNA) where: Base-Base interactions energy: -378.264 where: short stacking energy: -141.035 Base-Backbone interact. energy: -0.002 local terms energy: -158.227068 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -47.504 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: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -534.131959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.131959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.385808 (E_RNA) where: Base-Base interactions energy: -378.454 where: short stacking energy: -147.955 Base-Backbone interact. energy: -0.008 local terms energy: -155.923530 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -45.005 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: 449 Temperature: 1.000000 Total energy: -533.274059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.274059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.339303 (E_RNA) where: Base-Base interactions energy: -377.725 where: short stacking energy: -150.192 Base-Backbone interact. energy: -0.119 local terms energy: -155.753179 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -515.722289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.722289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.119837 (E_RNA) where: Base-Base interactions energy: -359.303 where: short stacking energy: -141.537 Base-Backbone interact. energy: -0.011 local terms energy: -156.805720 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -46.408 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: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -509.956720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.956720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.336293 (E_RNA) where: Base-Base interactions energy: -354.366 where: short stacking energy: -137.105 Base-Backbone interact. energy: -0.000 local terms energy: -155.969706 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -492.029350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.029350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.502630 (E_RNA) where: Base-Base interactions energy: -356.290 where: short stacking energy: -136.153 Base-Backbone interact. energy: 0.613 local terms energy: -136.826094 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -498.772142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.772142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.771277 (E_RNA) where: Base-Base interactions energy: -354.852 where: short stacking energy: -140.113 Base-Backbone interact. energy: -0.083 local terms energy: -144.836336 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -454.728331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.728331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.574100 (E_RNA) where: Base-Base interactions energy: -334.104 where: short stacking energy: -118.745 Base-Backbone interact. energy: 0.329 local terms energy: -121.799225 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -431.843597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.843597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.450697 (E_RNA) where: Base-Base interactions energy: -312.841 where: short stacking energy: -116.804 Base-Backbone interact. energy: 0.401 local terms energy: -120.010821 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -29.624 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: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -411.825613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.825613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.740320 (E_RNA) where: Base-Base interactions energy: -294.047 where: short stacking energy: -112.408 Base-Backbone interact. energy: 0.436 local terms energy: -123.129041 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -547.769793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.769793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.942222 (E_RNA) where: Base-Base interactions energy: -378.352 where: short stacking energy: -149.826 Base-Backbone interact. energy: -0.018 local terms energy: -169.572493 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -52.031 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: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -528.541990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.541990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.808911 (E_RNA) where: Base-Base interactions energy: -370.834 where: short stacking energy: -147.753 Base-Backbone interact. energy: -0.036 local terms energy: -157.939828 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -45.768 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: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -529.438216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.438216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.603396 (E_RNA) where: Base-Base interactions energy: -376.260 where: short stacking energy: -151.406 Base-Backbone interact. energy: -0.006 local terms energy: -153.337870 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -50.510 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: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -513.436960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.436960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.096209 (E_RNA) where: Base-Base interactions energy: -361.081 where: short stacking energy: -137.252 Base-Backbone interact. energy: -0.004 local terms energy: -153.011368 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -500.964907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.964907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.127641 (E_RNA) where: Base-Base interactions energy: -362.941 where: short stacking energy: -138.438 Base-Backbone interact. energy: 0.295 local terms energy: -138.481485 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -44.291 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: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -513.033999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.033999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.223692 (E_RNA) where: Base-Base interactions energy: -360.080 where: short stacking energy: -142.244 Base-Backbone interact. energy: -0.050 local terms energy: -153.093567 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -485.994605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.994605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.760302 (E_RNA) where: Base-Base interactions energy: -339.113 where: short stacking energy: -134.704 Base-Backbone interact. energy: -0.001 local terms energy: -148.519852 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -446.145642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.145642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.694406 (E_RNA) where: Base-Base interactions energy: -329.693 where: short stacking energy: -122.904 Base-Backbone interact. energy: -0.042 local terms energy: -117.697657 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -412.366789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.366789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.712557 (E_RNA) where: Base-Base interactions energy: -291.217 where: short stacking energy: -107.137 Base-Backbone interact. energy: -0.072 local terms energy: -125.423812 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -30.683 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -411.568915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.568915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.197501 (E_RNA) where: Base-Base interactions energy: -302.877 where: short stacking energy: -112.594 Base-Backbone interact. energy: -0.719 local terms energy: -109.602089 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -29.714 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -540.805382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.805382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.114227 (E_RNA) where: Base-Base interactions energy: -378.666 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.006 local terms energy: -162.442299 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -532.575356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.575356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.818987 (E_RNA) where: Base-Base interactions energy: -374.552 where: short stacking energy: -146.490 Base-Backbone interact. energy: 0.254 local terms energy: -158.520966 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -49.710 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: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -524.899931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.899931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.331240 (E_RNA) where: Base-Base interactions energy: -376.109 where: short stacking energy: -144.305 Base-Backbone interact. energy: -0.290 local terms energy: -148.931396 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -526.703314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.703314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.827802 (E_RNA) where: Base-Base interactions energy: -369.127 where: short stacking energy: -144.000 Base-Backbone interact. energy: -0.179 local terms energy: -158.543289 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -497.938580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.938580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.415479 (E_RNA) where: Base-Base interactions energy: -355.936 where: short stacking energy: -137.594 Base-Backbone interact. energy: -0.011 local terms energy: -142.467965 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -506.178299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.178299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.232431 (E_RNA) where: Base-Base interactions energy: -367.633 where: short stacking energy: -142.240 Base-Backbone interact. energy: -0.007 local terms energy: -138.592552 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -503.038077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.038077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.595462 (E_RNA) where: Base-Base interactions energy: -351.018 where: short stacking energy: -140.729 Base-Backbone interact. energy: 1.187 local terms energy: -153.764737 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -43.599 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -431.385788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.385788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.685873 (E_RNA) where: Base-Base interactions energy: -316.450 where: short stacking energy: -118.700 Base-Backbone interact. energy: 0.393 local terms energy: -118.002946 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -407.613922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.613922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.020294 (E_RNA) where: Base-Base interactions energy: -282.102 where: short stacking energy: -107.699 Base-Backbone interact. energy: 1.468 local terms energy: -129.386657 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -31.893 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: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -406.205603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.205603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.765790 (E_RNA) where: Base-Base interactions energy: -285.071 where: short stacking energy: -101.893 Base-Backbone interact. energy: -0.160 local terms energy: -127.534608 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 6.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -536.775331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.775331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.386438 (E_RNA) where: Base-Base interactions energy: -384.768 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.001 local terms energy: -152.617586 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -531.091924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.091924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.108864 (E_RNA) where: Base-Base interactions energy: -372.542 where: short stacking energy: -149.048 Base-Backbone interact. energy: -0.002 local terms energy: -158.564738 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -535.716000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.716000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.376753 (E_RNA) where: Base-Base interactions energy: -378.791 where: short stacking energy: -151.486 Base-Backbone interact. energy: -0.318 local terms energy: -157.367943 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -537.345377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.345377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.374938 (E_RNA) where: Base-Base interactions energy: -382.007 where: short stacking energy: -151.784 Base-Backbone interact. energy: -0.001 local terms energy: -155.367405 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -47.474 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: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -518.614591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.614591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.272183 (E_RNA) where: Base-Base interactions energy: -364.381 where: short stacking energy: -143.140 Base-Backbone interact. energy: 0.061 local terms energy: -154.952445 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -501.197455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.197455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.407178 (E_RNA) where: Base-Base interactions energy: -350.878 where: short stacking energy: -146.628 Base-Backbone interact. energy: -0.020 local terms energy: -150.509348 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -45.709 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: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -484.443704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.443704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.922084 (E_RNA) where: Base-Base interactions energy: -347.122 where: short stacking energy: -134.445 Base-Backbone interact. energy: -0.011 local terms energy: -137.788982 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -44.365 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: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -451.457006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.457006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.574273 (E_RNA) where: Base-Base interactions energy: -334.162 where: short stacking energy: -121.197 Base-Backbone interact. energy: 0.203 local terms energy: -119.045438 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -417.900527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.900527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.729633 (E_RNA) where: Base-Base interactions energy: -295.067 where: short stacking energy: -104.565 Base-Backbone interact. energy: -0.918 local terms energy: -123.744976 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -29.718 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: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -402.274921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.274921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.343831 (E_RNA) where: Base-Base interactions energy: -286.816 where: short stacking energy: -106.113 Base-Backbone interact. energy: -1.083 local terms energy: -117.444929 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -29.836 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -542.478529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.478529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.656291 (E_RNA) where: Base-Base interactions energy: -378.723 where: short stacking energy: -148.020 Base-Backbone interact. energy: -0.088 local terms energy: -163.844688 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -46.128 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: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -531.162246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.162246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.819566 (E_RNA) where: Base-Base interactions energy: -374.845 where: short stacking energy: -150.711 Base-Backbone interact. energy: -0.002 local terms energy: -156.972501 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -49.160 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: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -528.171601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.171601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.315770 (E_RNA) where: Base-Base interactions energy: -376.074 where: short stacking energy: -152.306 Base-Backbone interact. energy: -0.033 local terms energy: -153.208771 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -513.841216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.841216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.546728 (E_RNA) where: Base-Base interactions energy: -371.622 where: short stacking energy: -148.459 Base-Backbone interact. energy: -0.008 local terms energy: -142.916179 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -505.610093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.610093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.025347 (E_RNA) where: Base-Base interactions energy: -358.461 where: short stacking energy: -137.206 Base-Backbone interact. energy: -0.105 local terms energy: -147.459976 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -42.942 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: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -507.289454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.289454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.696308 (E_RNA) where: Base-Base interactions energy: -361.242 where: short stacking energy: -140.187 Base-Backbone interact. energy: -0.003 local terms energy: -147.191917 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -494.670054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.670054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.184671 (E_RNA) where: Base-Base interactions energy: -347.997 where: short stacking energy: -136.748 Base-Backbone interact. energy: 1.349 local terms energy: -149.585269 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -439.354592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.354592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.858216 (E_RNA) where: Base-Base interactions energy: -320.374 where: short stacking energy: -108.654 Base-Backbone interact. energy: 0.558 local terms energy: -120.042646 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -31.573 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -437.175310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.175310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.409840 (E_RNA) where: Base-Base interactions energy: -317.690 where: short stacking energy: -112.678 Base-Backbone interact. energy: -0.575 local terms energy: -122.969372 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -404.839969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.839969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.021964 (E_RNA) where: Base-Base interactions energy: -293.704 where: short stacking energy: -103.972 Base-Backbone interact. energy: 7.288 local terms energy: -120.606047 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -32.079 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -545.319700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.319700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.510006 (E_RNA) where: Base-Base interactions energy: -384.976 where: short stacking energy: -153.704 Base-Backbone interact. energy: -0.001 local terms energy: -160.533572 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -539.906613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.906613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.064836 (E_RNA) where: Base-Base interactions energy: -381.575 where: short stacking energy: -152.630 Base-Backbone interact. energy: -0.001 local terms energy: -158.488214 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -46.723 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: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -531.467223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.467223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.701719 (E_RNA) where: Base-Base interactions energy: -370.207 where: short stacking energy: -144.643 Base-Backbone interact. energy: -0.125 local terms energy: -161.370332 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -510.505161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.505161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.595277 (E_RNA) where: Base-Base interactions energy: -361.107 where: short stacking energy: -141.927 Base-Backbone interact. energy: -0.175 local terms energy: -150.313332 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -506.511934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.511934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.820120 (E_RNA) where: Base-Base interactions energy: -362.226 where: short stacking energy: -140.959 Base-Backbone interact. energy: -0.009 local terms energy: -144.585710 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -44.156 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -503.233518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.233518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.103198 (E_RNA) where: Base-Base interactions energy: -353.767 where: short stacking energy: -136.952 Base-Backbone interact. energy: -0.147 local terms energy: -150.189689 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -434.851625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.851625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.999994 (E_RNA) where: Base-Base interactions energy: -310.941 where: short stacking energy: -106.830 Base-Backbone interact. energy: 0.005 local terms energy: -124.662207 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -33.910 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -482.219368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.219368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.755362 (E_RNA) where: Base-Base interactions energy: -342.069 where: short stacking energy: -134.862 Base-Backbone interact. energy: -0.057 local terms energy: -141.244112 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -44.349 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -407.314662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.314662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.929283 (E_RNA) where: Base-Base interactions energy: -297.113 where: short stacking energy: -120.927 Base-Backbone interact. energy: -0.706 local terms energy: -113.757541 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -27.761 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -405.005354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.005354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.017823 (E_RNA) where: Base-Base interactions energy: -279.954 where: short stacking energy: -100.958 Base-Backbone interact. energy: -0.275 local terms energy: -128.788667 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -546.558588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.558588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.184236 (E_RNA) where: Base-Base interactions energy: -382.101 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.284 local terms energy: -164.798937 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -540.746330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.746330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.956709 (E_RNA) where: Base-Base interactions energy: -385.730 where: short stacking energy: -154.153 Base-Backbone interact. energy: -0.003 local terms energy: -155.224271 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -46.299 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: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -533.826340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.826340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.580220 (E_RNA) where: Base-Base interactions energy: -370.773 where: short stacking energy: -142.408 Base-Backbone interact. energy: -0.005 local terms energy: -163.988792 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -506.935969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.935969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.179103 (E_RNA) where: Base-Base interactions energy: -362.964 where: short stacking energy: -136.812 Base-Backbone interact. energy: 0.711 local terms energy: -144.925955 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -45.739 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: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -517.168651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.168651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.301900 (E_RNA) where: Base-Base interactions energy: -366.793 where: short stacking energy: -143.588 Base-Backbone interact. energy: -0.028 local terms energy: -150.671048 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -511.193257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.193257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.974320 (E_RNA) where: Base-Base interactions energy: -354.335 where: short stacking energy: -147.350 Base-Backbone interact. energy: -0.001 local terms energy: -158.067061 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -452.007331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.007331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.390536 (E_RNA) where: Base-Base interactions energy: -323.107 where: short stacking energy: -117.220 Base-Backbone interact. energy: -0.238 local terms energy: -131.045908 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -33.535 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -496.666287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.666287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.173092 (E_RNA) where: Base-Base interactions energy: -350.178 where: short stacking energy: -135.037 Base-Backbone interact. energy: -0.564 local terms energy: -146.431237 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -403.353976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.353976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.794289 (E_RNA) where: Base-Base interactions energy: -289.910 where: short stacking energy: -98.532 Base-Backbone interact. energy: 0.530 local terms energy: -116.414987 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -416.256614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.256614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.905930 (E_RNA) where: Base-Base interactions energy: -307.490 where: short stacking energy: -115.068 Base-Backbone interact. energy: 2.660 local terms energy: -119.211625 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: 6.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -539.572749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.572749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.942646 (E_RNA) where: Base-Base interactions energy: -379.226 where: short stacking energy: -145.452 Base-Backbone interact. energy: -0.001 local terms energy: -160.715068 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -528.147899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.147899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.064889 (E_RNA) where: Base-Base interactions energy: -374.518 where: short stacking energy: -150.540 Base-Backbone interact. energy: -0.001 local terms energy: -154.545580 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -49.284 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: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -533.582379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.582379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.095202 (E_RNA) where: Base-Base interactions energy: -373.859 where: short stacking energy: -147.942 Base-Backbone interact. energy: -0.000 local terms energy: -160.235509 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -518.863245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.863245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.318191 (E_RNA) where: Base-Base interactions energy: -364.307 where: short stacking energy: -144.711 Base-Backbone interact. energy: -0.106 local terms energy: -154.904638 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -50.431 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: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -505.719941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.719941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.854604 (E_RNA) where: Base-Base interactions energy: -358.714 where: short stacking energy: -140.142 Base-Backbone interact. energy: -0.027 local terms energy: -148.113712 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -504.548731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.548731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.878032 (E_RNA) where: Base-Base interactions energy: -363.577 where: short stacking energy: -142.784 Base-Backbone interact. energy: -0.001 local terms energy: -141.300213 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -488.320560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.320560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.615305 (E_RNA) where: Base-Base interactions energy: -356.407 where: short stacking energy: -136.742 Base-Backbone interact. energy: -0.042 local terms energy: -133.800632 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -422.864322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.864322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.078089 (E_RNA) where: Base-Base interactions energy: -295.852 where: short stacking energy: -110.278 Base-Backbone interact. energy: 0.063 local terms energy: -130.288554 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -30.849 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -442.506952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.506952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.071398 (E_RNA) where: Base-Base interactions energy: -318.163 where: short stacking energy: -110.979 Base-Backbone interact. energy: -2.368 local terms energy: -123.539818 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -401.143496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.143496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.627277 (E_RNA) where: Base-Base interactions energy: -285.147 where: short stacking energy: -97.320 Base-Backbone interact. energy: -0.864 local terms energy: -119.616469 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -28.755 Dist. restrs. and SS energy: 4.484 (S_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: 457 Temperature: 0.900000 Total energy: -545.359356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.359356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.535797 (E_RNA) where: Base-Base interactions energy: -373.422 where: short stacking energy: -152.233 Base-Backbone interact. energy: -0.002 local terms energy: -172.112279 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -535.815979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.815979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.921557 (E_RNA) where: Base-Base interactions energy: -370.207 where: short stacking energy: -148.133 Base-Backbone interact. energy: -0.001 local terms energy: -165.714342 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -522.940577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.940577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.071065 (E_RNA) where: Base-Base interactions energy: -371.923 where: short stacking energy: -141.068 Base-Backbone interact. energy: -0.006 local terms energy: -151.142187 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -516.568393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.568393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.915868 (E_RNA) where: Base-Base interactions energy: -363.732 where: short stacking energy: -134.299 Base-Backbone interact. energy: -0.005 local terms energy: -153.179205 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -502.918960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.918960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.180858 (E_RNA) where: Base-Base interactions energy: -357.063 where: short stacking energy: -138.287 Base-Backbone interact. energy: -0.054 local terms energy: -146.063820 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -46.006 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: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -493.762176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.762176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.343318 (E_RNA) where: Base-Base interactions energy: -344.630 where: short stacking energy: -131.884 Base-Backbone interact. energy: -0.066 local terms energy: -150.527650 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -502.861984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.861984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.412262 (E_RNA) where: Base-Base interactions energy: -349.738 where: short stacking energy: -128.159 Base-Backbone interact. energy: 0.725 local terms energy: -156.219081 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -433.768358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.768358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.835876 (E_RNA) where: Base-Base interactions energy: -318.188 where: short stacking energy: -119.684 Base-Backbone interact. energy: 0.733 local terms energy: -119.380575 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -428.744709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.744709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.550333 (E_RNA) where: Base-Base interactions energy: -294.467 where: short stacking energy: -116.053 Base-Backbone interact. energy: 3.719 local terms energy: -142.404698 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -33.017 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.603 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -387.541084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.541084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.902618 (E_RNA) where: Base-Base interactions energy: -274.494 where: short stacking energy: -108.942 Base-Backbone interact. energy: 0.660 local terms energy: -122.331980 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -29.875 Dist. restrs. and SS energy: 6.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.263 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -545.815268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.815268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.139313 (E_RNA) where: Base-Base interactions energy: -379.604 where: short stacking energy: -148.790 Base-Backbone interact. energy: -0.280 local terms energy: -166.254755 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -49.602 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: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -543.150948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.150948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.405337 (E_RNA) where: Base-Base interactions energy: -383.849 where: short stacking energy: -157.490 Base-Backbone interact. energy: -0.002 local terms energy: -159.554840 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -49.423 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: 458 Temperature: 1.000000 Total energy: -522.395990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.395990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.599616 (E_RNA) where: Base-Base interactions energy: -373.908 where: short stacking energy: -145.868 Base-Backbone interact. energy: -0.047 local terms energy: -148.662277 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -529.804463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.804463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.159327 (E_RNA) where: Base-Base interactions energy: -375.203 where: short stacking energy: -141.898 Base-Backbone interact. energy: -0.003 local terms energy: -154.953175 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -514.675558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.675558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.963375 (E_RNA) where: Base-Base interactions energy: -367.983 where: short stacking energy: -145.410 Base-Backbone interact. energy: -0.047 local terms energy: -146.932953 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -48.295 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: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -473.967892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.967892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.288751 (E_RNA) where: Base-Base interactions energy: -347.439 where: short stacking energy: -126.020 Base-Backbone interact. energy: -0.100 local terms energy: -126.750367 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -452.826362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.826362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.316356 (E_RNA) where: Base-Base interactions energy: -319.179 where: short stacking energy: -118.103 Base-Backbone interact. energy: 0.927 local terms energy: -135.064738 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -31.892 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: 458 Temperature: 1.250000 Total energy: -496.969474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.969474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.725055 (E_RNA) where: Base-Base interactions energy: -353.168 where: short stacking energy: -133.155 Base-Backbone interact. energy: 2.182 local terms energy: -146.738916 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -425.713056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.713056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.356368 (E_RNA) where: Base-Base interactions energy: -303.279 where: short stacking energy: -116.883 Base-Backbone interact. energy: -0.156 local terms energy: -123.921257 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -31.198 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: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -375.169644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.169644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.967818 (E_RNA) where: Base-Base interactions energy: -266.542 where: short stacking energy: -93.452 Base-Backbone interact. energy: -0.238 local terms energy: -111.628146 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -31.326 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -547.104674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.104674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.280512 (E_RNA) where: Base-Base interactions energy: -390.242 where: short stacking energy: -153.959 Base-Backbone interact. energy: -0.001 local terms energy: -157.037614 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -46.861 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: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -527.779401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.779401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.447859 (E_RNA) where: Base-Base interactions energy: -365.124 where: short stacking energy: -146.811 Base-Backbone interact. energy: -0.052 local terms energy: -163.584548 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -530.503756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.503756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.636867 (E_RNA) where: Base-Base interactions energy: -374.958 where: short stacking energy: -148.545 Base-Backbone interact. energy: -0.042 local terms energy: -155.637219 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -48.364 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: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -525.066148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.066148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.608875 (E_RNA) where: Base-Base interactions energy: -371.337 where: short stacking energy: -149.436 Base-Backbone interact. energy: 0.012 local terms energy: -154.903754 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -508.773131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.773131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.917257 (E_RNA) where: Base-Base interactions energy: -366.576 where: short stacking energy: -143.261 Base-Backbone interact. energy: -0.051 local terms energy: -142.290171 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -44.683 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: 459 Temperature: 1.150000 Total energy: -495.092035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.092035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.664249 (E_RNA) where: Base-Base interactions energy: -354.709 where: short stacking energy: -136.821 Base-Backbone interact. energy: 0.196 local terms energy: -141.151287 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -446.169823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.169823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.851503 (E_RNA) where: Base-Base interactions energy: -311.850 where: short stacking energy: -112.215 Base-Backbone interact. energy: -0.218 local terms energy: -137.783432 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -33.423 Dist. restrs. and SS energy: 3.682 (S_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: 459 Temperature: 1.250000 Total energy: -486.418823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.418823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.032890 (E_RNA) where: Base-Base interactions energy: -345.187 where: short stacking energy: -135.122 Base-Backbone interact. energy: -0.001 local terms energy: -141.845020 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -45.593 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: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -416.478567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.478567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.822203 (E_RNA) where: Base-Base interactions energy: -297.263 where: short stacking energy: -112.728 Base-Backbone interact. energy: 0.151 local terms energy: -123.710292 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 4.344 (S_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: 459 Temperature: 1.350000 Total energy: -384.056487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.056487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.451966 (E_RNA) where: Base-Base interactions energy: -270.044 where: short stacking energy: -97.242 Base-Backbone interact. energy: 0.616 local terms energy: -125.023580 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -28.062 Dist. restrs. and SS energy: 10.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -546.325633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.325633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.655442 (E_RNA) where: Base-Base interactions energy: -388.970 where: short stacking energy: -152.775 Base-Backbone interact. energy: -0.007 local terms energy: -157.678580 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -48.294 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: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -535.603055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.603055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.177575 (E_RNA) where: Base-Base interactions energy: -375.400 where: short stacking energy: -148.098 Base-Backbone interact. energy: -0.002 local terms energy: -160.958765 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -523.180562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.180562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.567243 (E_RNA) where: Base-Base interactions energy: -372.271 where: short stacking energy: -140.956 Base-Backbone interact. energy: -0.002 local terms energy: -151.901245 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -524.282028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.282028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.400005 (E_RNA) where: Base-Base interactions energy: -368.434 where: short stacking energy: -139.750 Base-Backbone interact. energy: -0.000 local terms energy: -155.965990 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -518.419518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.419518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.595576 (E_RNA) where: Base-Base interactions energy: -361.650 where: short stacking energy: -136.161 Base-Backbone interact. energy: -0.093 local terms energy: -156.852377 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -44.183 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: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -505.286595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.286595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.643896 (E_RNA) where: Base-Base interactions energy: -354.464 where: short stacking energy: -135.587 Base-Backbone interact. energy: -0.233 local terms energy: -150.947131 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -493.653038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.653038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.534247 (E_RNA) where: Base-Base interactions energy: -346.997 where: short stacking energy: -130.574 Base-Backbone interact. energy: -0.576 local terms energy: -146.960962 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -445.051353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.051353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.178137 (E_RNA) where: Base-Base interactions energy: -324.963 where: short stacking energy: -123.640 Base-Backbone interact. energy: -0.501 local terms energy: -121.714337 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -426.725316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.725316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.818096 (E_RNA) where: Base-Base interactions energy: -308.376 where: short stacking energy: -109.958 Base-Backbone interact. energy: -0.370 local terms energy: -121.526641 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -396.813879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.813879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.288379 (E_RNA) where: Base-Base interactions energy: -278.537 where: short stacking energy: -92.091 Base-Backbone interact. energy: -0.430 local terms energy: -126.321712 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -28.207 Dist. restrs. and SS energy: 8.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -544.934921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.934921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.083182 (E_RNA) where: Base-Base interactions energy: -384.876 where: short stacking energy: -151.368 Base-Backbone interact. energy: -0.003 local terms energy: -160.204973 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -551.340072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.340072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.521870 (E_RNA) where: Base-Base interactions energy: -381.650 where: short stacking energy: -150.297 Base-Backbone interact. energy: -0.001 local terms energy: -169.871188 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -49.902 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: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -527.669337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.669337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.797981 (E_RNA) where: Base-Base interactions energy: -371.146 where: short stacking energy: -142.428 Base-Backbone interact. energy: -0.088 local terms energy: -156.563946 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -521.343080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.343080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.660090 (E_RNA) where: Base-Base interactions energy: -374.652 where: short stacking energy: -139.821 Base-Backbone interact. energy: -0.062 local terms energy: -146.945175 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -47.250 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: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -501.000954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.000954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.215327 (E_RNA) where: Base-Base interactions energy: -353.663 where: short stacking energy: -139.084 Base-Backbone interact. energy: -0.184 local terms energy: -147.367933 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -44.125 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: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -515.986517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.986517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.191743 (E_RNA) where: Base-Base interactions energy: -360.759 where: short stacking energy: -141.484 Base-Backbone interact. energy: -0.029 local terms energy: -155.403817 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -492.658327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.658327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.177661 (E_RNA) where: Base-Base interactions energy: -343.943 where: short stacking energy: -135.403 Base-Backbone interact. energy: -0.003 local terms energy: -149.231109 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -44.910 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: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -435.741236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.741236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.246288 (E_RNA) where: Base-Base interactions energy: -322.477 where: short stacking energy: -119.116 Base-Backbone interact. energy: -0.024 local terms energy: -116.745919 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -31.280 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -423.829912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.829912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.717308 (E_RNA) where: Base-Base interactions energy: -303.069 where: short stacking energy: -113.641 Base-Backbone interact. energy: -0.425 local terms energy: -124.223399 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -33.595 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: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -391.019926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.019926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.559038 (E_RNA) where: Base-Base interactions energy: -288.609 where: short stacking energy: -103.921 Base-Backbone interact. energy: -0.268 local terms energy: -104.682664 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -5.718 tors. eta vs tors. theta energy: -30.389 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -557.037022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.037022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.505897 (E_RNA) where: Base-Base interactions energy: -390.250 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.000 local terms energy: -167.255851 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -536.399372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.399372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.546451 (E_RNA) where: Base-Base interactions energy: -377.304 where: short stacking energy: -150.353 Base-Backbone interact. energy: -0.053 local terms energy: -159.189695 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -530.825787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.825787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.184963 (E_RNA) where: Base-Base interactions energy: -367.954 where: short stacking energy: -143.119 Base-Backbone interact. energy: -0.031 local terms energy: -163.200723 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -50.813 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: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -522.282974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.282974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.309335 (E_RNA) where: Base-Base interactions energy: -374.842 where: short stacking energy: -149.636 Base-Backbone interact. energy: -0.010 local terms energy: -147.456931 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -50.520 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: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -497.304419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.304419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.714826 (E_RNA) where: Base-Base interactions energy: -352.694 where: short stacking energy: -137.123 Base-Backbone interact. energy: -0.135 local terms energy: -144.886005 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -499.467561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.467561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.911886 (E_RNA) where: Base-Base interactions energy: -355.658 where: short stacking energy: -131.380 Base-Backbone interact. energy: -0.137 local terms energy: -144.116015 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -44.783 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: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -486.375499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.375499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.707745 (E_RNA) where: Base-Base interactions energy: -351.539 where: short stacking energy: -144.571 Base-Backbone interact. energy: -0.049 local terms energy: -135.119907 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -45.608 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: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -436.042206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.042206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.583433 (E_RNA) where: Base-Base interactions energy: -305.406 where: short stacking energy: -116.032 Base-Backbone interact. energy: 1.367 local terms energy: -138.544273 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 6.541 (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: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -406.199102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.199102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.825885 (E_RNA) where: Base-Base interactions energy: -299.703 where: short stacking energy: -104.489 Base-Backbone interact. energy: 1.453 local terms energy: -114.576311 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -32.424 Dist. restrs. and SS energy: 6.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -431.567797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.567797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.538207 (E_RNA) where: Base-Base interactions energy: -301.134 where: short stacking energy: -107.839 Base-Backbone interact. energy: 0.942 local terms energy: -134.345587 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -546.387174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.387174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.698933 (E_RNA) where: Base-Base interactions energy: -386.294 where: short stacking energy: -154.534 Base-Backbone interact. energy: -0.003 local terms energy: -160.401617 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -529.635466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.635466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.818237 (E_RNA) where: Base-Base interactions energy: -373.880 where: short stacking energy: -149.828 Base-Backbone interact. energy: -0.009 local terms energy: -155.928514 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -48.454 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: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -519.778185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.778185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.208107 (E_RNA) where: Base-Base interactions energy: -372.610 where: short stacking energy: -149.231 Base-Backbone interact. energy: -0.001 local terms energy: -147.596687 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -519.413399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.413399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.275288 (E_RNA) where: Base-Base interactions energy: -366.925 where: short stacking energy: -141.991 Base-Backbone interact. energy: -0.004 local terms energy: -153.346718 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -46.366 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: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -510.356841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.356841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.713927 (E_RNA) where: Base-Base interactions energy: -365.513 where: short stacking energy: -143.184 Base-Backbone interact. energy: 0.230 local terms energy: -145.431231 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -45.199 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: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -499.257268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.257268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.202679 (E_RNA) where: Base-Base interactions energy: -351.593 where: short stacking energy: -136.924 Base-Backbone interact. energy: 0.655 local terms energy: -149.865194 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -495.042819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.042819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.101846 (E_RNA) where: Base-Base interactions energy: -357.376 where: short stacking energy: -132.507 Base-Backbone interact. energy: -0.432 local terms energy: -137.475902 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -43.999 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -437.553034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.553034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.331566 (E_RNA) where: Base-Base interactions energy: -315.098 where: short stacking energy: -124.162 Base-Backbone interact. energy: -0.372 local terms energy: -127.466479 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 4.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -424.729524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.729524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.493018 (E_RNA) where: Base-Base interactions energy: -307.118 where: short stacking energy: -108.588 Base-Backbone interact. energy: -0.629 local terms energy: -119.745983 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -31.432 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -394.274767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.274767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.920430 (E_RNA) where: Base-Base interactions energy: -293.960 where: short stacking energy: -96.814 Base-Backbone interact. energy: -0.174 local terms energy: -107.594027 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 6.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -546.936907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.936907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.110065 (E_RNA) where: Base-Base interactions energy: -382.322 where: short stacking energy: -154.392 Base-Backbone interact. energy: -0.018 local terms energy: -164.769503 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -529.505353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.505353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.905418 (E_RNA) where: Base-Base interactions energy: -367.988 where: short stacking energy: -145.677 Base-Backbone interact. energy: -0.000 local terms energy: -161.916988 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -45.672 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: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -531.328085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.328085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.563681 (E_RNA) where: Base-Base interactions energy: -373.090 where: short stacking energy: -150.305 Base-Backbone interact. energy: -0.001 local terms energy: -158.584016 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -516.570056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.570056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.992490 (E_RNA) where: Base-Base interactions energy: -364.764 where: short stacking energy: -143.213 Base-Backbone interact. energy: -0.038 local terms energy: -152.189692 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -46.920 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: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -497.247639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.247639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.478064 (E_RNA) where: Base-Base interactions energy: -347.112 where: short stacking energy: -130.719 Base-Backbone interact. energy: 1.739 local terms energy: -152.105582 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -43.217 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: 464 Temperature: 1.150000 Total energy: -511.530464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.530464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.868229 (E_RNA) where: Base-Base interactions energy: -365.516 where: short stacking energy: -144.192 Base-Backbone interact. energy: -0.002 local terms energy: -146.350788 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -44.437 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -439.226606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.226606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.871398 (E_RNA) where: Base-Base interactions energy: -312.937 where: short stacking energy: -116.195 Base-Backbone interact. energy: -1.221 local terms energy: -127.714046 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -495.217524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.217524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.448951 (E_RNA) where: Base-Base interactions energy: -355.372 where: short stacking energy: -136.404 Base-Backbone interact. energy: -0.030 local terms energy: -140.046571 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -46.923 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: 464 Temperature: 1.300000 Total energy: -411.633513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.633513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.680035 (E_RNA) where: Base-Base interactions energy: -304.147 where: short stacking energy: -105.546 Base-Backbone interact. energy: -1.022 local terms energy: -109.511825 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -28.441 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -360.707295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.707295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.910473 (E_RNA) where: Base-Base interactions energy: -250.881 where: short stacking energy: -88.802 Base-Backbone interact. energy: -0.465 local terms energy: -117.564264 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -29.908 Dist. restrs. and SS energy: 8.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -555.693368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.693368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.089213 (E_RNA) where: Base-Base interactions energy: -380.584 where: short stacking energy: -150.763 Base-Backbone interact. energy: -0.018 local terms energy: -175.487258 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -51.311 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: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -537.303538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.303538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.902562 (E_RNA) where: Base-Base interactions energy: -374.267 where: short stacking energy: -147.612 Base-Backbone interact. energy: 0.623 local terms energy: -164.259468 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -50.359 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: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -531.972054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.972054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.186103 (E_RNA) where: Base-Base interactions energy: -369.960 where: short stacking energy: -146.025 Base-Backbone interact. energy: -0.004 local terms energy: -162.221357 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -48.405 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: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -533.883976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.883976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.324895 (E_RNA) where: Base-Base interactions energy: -376.844 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.000 local terms energy: -157.908190 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -501.340652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.340652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.695817 (E_RNA) where: Base-Base interactions energy: -355.928 where: short stacking energy: -130.666 Base-Backbone interact. energy: -0.009 local terms energy: -145.758397 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -45.473 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: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -496.966896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.966896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.091937 (E_RNA) where: Base-Base interactions energy: -346.424 where: short stacking energy: -132.259 Base-Backbone interact. energy: -0.080 local terms energy: -150.588248 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -45.861 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: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -434.952345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.952345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.922370 (E_RNA) where: Base-Base interactions energy: -309.712 where: short stacking energy: -114.326 Base-Backbone interact. energy: -1.037 local terms energy: -127.172779 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -32.131 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -494.757156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.757156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.292466 (E_RNA) where: Base-Base interactions energy: -352.152 where: short stacking energy: -136.374 Base-Backbone interact. energy: -0.003 local terms energy: -144.137461 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -417.626520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.626520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.762686 (E_RNA) where: Base-Base interactions energy: -303.700 where: short stacking energy: -107.926 Base-Backbone interact. energy: 0.415 local terms energy: -115.477653 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -32.691 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -359.570462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.570462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.881628 (E_RNA) where: Base-Base interactions energy: -263.241 where: short stacking energy: -100.388 Base-Backbone interact. energy: -0.424 local terms energy: -101.215804 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -26.534 Dist. restrs. and SS energy: 5.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -544.601488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.601488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.107275 (E_RNA) where: Base-Base interactions energy: -374.089 where: short stacking energy: -150.962 Base-Backbone interact. energy: -0.002 local terms energy: -171.016871 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -47.681 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: 466 Temperature: 0.950000 Total energy: -537.394341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.394341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.937112 (E_RNA) where: Base-Base interactions energy: -370.770 where: short stacking energy: -150.902 Base-Backbone interact. energy: -0.001 local terms energy: -167.165777 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -49.662 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: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -539.709835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.709835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.209250 (E_RNA) where: Base-Base interactions energy: -381.352 where: short stacking energy: -149.663 Base-Backbone interact. energy: -0.001 local terms energy: -158.855713 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -48.389 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: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -516.293918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.293918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.503784 (E_RNA) where: Base-Base interactions energy: -370.774 where: short stacking energy: -134.156 Base-Backbone interact. energy: -0.104 local terms energy: -145.626028 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -43.095 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: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -504.803038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.803038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.256069 (E_RNA) where: Base-Base interactions energy: -356.155 where: short stacking energy: -133.002 Base-Backbone interact. energy: -0.262 local terms energy: -148.882339 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -497.973976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.973976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.302286 (E_RNA) where: Base-Base interactions energy: -356.065 where: short stacking energy: -142.612 Base-Backbone interact. energy: -0.154 local terms energy: -143.258996 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -491.133558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.133558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.488947 (E_RNA) where: Base-Base interactions energy: -351.331 where: short stacking energy: -142.519 Base-Backbone interact. energy: -0.060 local terms energy: -143.172216 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -43.585 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -433.647528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.647528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.291588 (E_RNA) where: Base-Base interactions energy: -308.765 where: short stacking energy: -122.642 Base-Backbone interact. energy: 1.247 local terms energy: -128.773170 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 2.644 (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: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -439.701607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.701607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.131451 (E_RNA) where: Base-Base interactions energy: -310.171 where: short stacking energy: -118.096 Base-Backbone interact. energy: -0.394 local terms energy: -132.566573 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -339.654159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.654159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.118256 (E_RNA) where: Base-Base interactions energy: -232.873 where: short stacking energy: -83.401 Base-Backbone interact. energy: -0.745 local terms energy: -119.500782 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -31.338 Dist. restrs. and SS energy: 13.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -542.463370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.463370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.830898 (E_RNA) where: Base-Base interactions energy: -380.855 where: short stacking energy: -155.365 Base-Backbone interact. energy: -0.004 local terms energy: -161.972682 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -49.694 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: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -528.369783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.369783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.001574 (E_RNA) where: Base-Base interactions energy: -363.248 where: short stacking energy: -145.373 Base-Backbone interact. energy: -0.002 local terms energy: -165.752228 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -521.921653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.921653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.370551 (E_RNA) where: Base-Base interactions energy: -371.803 where: short stacking energy: -148.902 Base-Backbone interact. energy: -0.001 local terms energy: -150.565666 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -512.386395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.386395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.858941 (E_RNA) where: Base-Base interactions energy: -363.995 where: short stacking energy: -145.025 Base-Backbone interact. energy: -0.133 local terms energy: -149.208149 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -504.546349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.546349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.360950 (E_RNA) where: Base-Base interactions energy: -352.400 where: short stacking energy: -135.208 Base-Backbone interact. energy: -0.021 local terms energy: -152.940187 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -43.480 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: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -505.186024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.186024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.291502 (E_RNA) where: Base-Base interactions energy: -358.620 where: short stacking energy: -137.256 Base-Backbone interact. energy: 0.026 local terms energy: -146.697231 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -493.659580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.659580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.344550 (E_RNA) where: Base-Base interactions energy: -355.689 where: short stacking energy: -140.297 Base-Backbone interact. energy: -0.152 local terms energy: -139.246014 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -399.208375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.208375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.130413 (E_RNA) where: Base-Base interactions energy: -284.176 where: short stacking energy: -98.507 Base-Backbone interact. energy: -0.574 local terms energy: -116.380754 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -27.427 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -411.520204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.520204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.907448 (E_RNA) where: Base-Base interactions energy: -298.788 where: short stacking energy: -109.993 Base-Backbone interact. energy: -0.076 local terms energy: -118.043258 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -31.431 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -340.875801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.875801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.499607 (E_RNA) where: Base-Base interactions energy: -233.664 where: short stacking energy: -84.328 Base-Backbone interact. energy: -1.414 local terms energy: -113.422190 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -26.812 Dist. restrs. and SS energy: 7.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -543.787356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.787356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.921620 (E_RNA) where: Base-Base interactions energy: -378.861 where: short stacking energy: -149.304 Base-Backbone interact. energy: -0.126 local terms energy: -165.372780 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -525.836505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.836505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.310508 (E_RNA) where: Base-Base interactions energy: -368.966 where: short stacking energy: -148.774 Base-Backbone interact. energy: -0.008 local terms energy: -157.336495 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -534.001908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.001908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.195615 (E_RNA) where: Base-Base interactions energy: -371.744 where: short stacking energy: -145.259 Base-Backbone interact. energy: -0.000 local terms energy: -162.451042 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -47.764 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: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -523.075291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.075291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.303203 (E_RNA) where: Base-Base interactions energy: -369.113 where: short stacking energy: -143.713 Base-Backbone interact. energy: -0.152 local terms energy: -156.300885 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.263 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -503.465527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.465527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.843665 (E_RNA) where: Base-Base interactions energy: -356.114 where: short stacking energy: -137.306 Base-Backbone interact. energy: -0.006 local terms energy: -147.723190 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -46.575 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: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -510.140091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.140091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.850051 (E_RNA) where: Base-Base interactions energy: -367.503 where: short stacking energy: -152.633 Base-Backbone interact. energy: -0.011 local terms energy: -144.842472 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -479.295707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.295707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.706690 (E_RNA) where: Base-Base interactions energy: -340.742 where: short stacking energy: -134.353 Base-Backbone interact. energy: -0.082 local terms energy: -140.059333 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -409.794703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.794703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.601328 (E_RNA) where: Base-Base interactions energy: -284.421 where: short stacking energy: -105.272 Base-Backbone interact. energy: 0.567 local terms energy: -130.249903 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -32.152 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -401.894059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.894059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.687628 (E_RNA) where: Base-Base interactions energy: -304.980 where: short stacking energy: -108.636 Base-Backbone interact. energy: -0.040 local terms energy: -100.667384 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -24.993 Dist. restrs. and SS energy: 3.794 (S_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: 468 Temperature: 1.350000 Total energy: -382.655039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.655039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.229687 (E_RNA) where: Base-Base interactions energy: -273.055 where: short stacking energy: -99.649 Base-Backbone interact. energy: -0.695 local terms energy: -116.480336 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 7.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -543.423794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.423794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.565026 (E_RNA) where: Base-Base interactions energy: -381.496 where: short stacking energy: -150.280 Base-Backbone interact. energy: -0.043 local terms energy: -162.837307 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -530.997323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.997323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.269773 (E_RNA) where: Base-Base interactions energy: -362.869 where: short stacking energy: -139.543 Base-Backbone interact. energy: -0.004 local terms energy: -168.396779 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -522.972416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.972416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.069984 (E_RNA) where: Base-Base interactions energy: -365.319 where: short stacking energy: -144.500 Base-Backbone interact. energy: -0.003 local terms energy: -157.748029 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -506.975411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.975411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.016437 (E_RNA) where: Base-Base interactions energy: -355.788 where: short stacking energy: -139.429 Base-Backbone interact. energy: -0.056 local terms energy: -151.172148 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -44.118 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: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -506.206862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.206862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.608619 (E_RNA) where: Base-Base interactions energy: -348.730 where: short stacking energy: -136.643 Base-Backbone interact. energy: -0.396 local terms energy: -157.482837 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -503.658413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.658413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.035926 (E_RNA) where: Base-Base interactions energy: -357.230 where: short stacking energy: -140.788 Base-Backbone interact. energy: -0.102 local terms energy: -146.703254 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -46.737 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: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -501.184710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.184710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.571509 (E_RNA) where: Base-Base interactions energy: -353.130 where: short stacking energy: -136.665 Base-Backbone interact. energy: -0.005 local terms energy: -148.436405 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -45.471 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: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -409.343469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.343469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.457069 (E_RNA) where: Base-Base interactions energy: -309.805 where: short stacking energy: -113.527 Base-Backbone interact. energy: -0.406 local terms energy: -103.246384 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -30.144 Dist. restrs. and SS energy: 4.114 (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: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -404.036934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.036934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.345999 (E_RNA) where: Base-Base interactions energy: -294.969 where: short stacking energy: -99.710 Base-Backbone interact. energy: -0.178 local terms energy: -110.198640 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -407.569549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.569549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.107809 (E_RNA) where: Base-Base interactions energy: -293.973 where: short stacking energy: -96.857 Base-Backbone interact. energy: 0.692 local terms energy: -115.827272 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -30.566 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -545.573750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.573750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.685726 (E_RNA) where: Base-Base interactions energy: -379.264 where: short stacking energy: -152.256 Base-Backbone interact. energy: -0.000 local terms energy: -167.041714 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -538.275305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.275305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.679303 (E_RNA) where: Base-Base interactions energy: -375.539 where: short stacking energy: -149.076 Base-Backbone interact. energy: -0.008 local terms energy: -163.133017 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -529.750306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.750306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.896276 (E_RNA) where: Base-Base interactions energy: -381.240 where: short stacking energy: -148.380 Base-Backbone interact. energy: -0.147 local terms energy: -148.509042 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -51.569 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: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -513.399336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.399336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.695629 (E_RNA) where: Base-Base interactions energy: -362.633 where: short stacking energy: -146.521 Base-Backbone interact. energy: -0.003 local terms energy: -151.059970 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -502.620090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.620090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.180288 (E_RNA) where: Base-Base interactions energy: -360.544 where: short stacking energy: -144.884 Base-Backbone interact. energy: -0.152 local terms energy: -143.332180 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -494.257709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.257709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.553222 (E_RNA) where: Base-Base interactions energy: -348.129 where: short stacking energy: -132.841 Base-Backbone interact. energy: -0.021 local terms energy: -146.842151 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -487.090735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.090735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.479602 (E_RNA) where: Base-Base interactions energy: -346.736 where: short stacking energy: -128.431 Base-Backbone interact. energy: -0.001 local terms energy: -140.743076 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -427.688900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.688900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.411271 (E_RNA) where: Base-Base interactions energy: -304.307 where: short stacking energy: -116.725 Base-Backbone interact. energy: -0.646 local terms energy: -127.457673 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -36.146 Dist. restrs. and SS energy: 4.722 (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: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -406.947328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.947328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.358815 (E_RNA) where: Base-Base interactions energy: -285.486 where: short stacking energy: -101.006 Base-Backbone interact. energy: -0.400 local terms energy: -122.472830 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -408.085641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.085641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.046987 (E_RNA) where: Base-Base interactions energy: -283.580 where: short stacking energy: -109.793 Base-Backbone interact. energy: 1.451 local terms energy: -131.917928 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -30.393 Dist. restrs. and SS energy: 5.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -545.307698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.307698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.573885 (E_RNA) where: Base-Base interactions energy: -384.453 where: short stacking energy: -153.921 Base-Backbone interact. energy: -0.000 local terms energy: -161.414235 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -540.951194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.951194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.100744 (E_RNA) where: Base-Base interactions energy: -386.674 where: short stacking energy: -157.518 Base-Backbone interact. energy: -0.001 local terms energy: -154.425489 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -51.117 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: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -519.833942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.833942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.119719 (E_RNA) where: Base-Base interactions energy: -370.929 where: short stacking energy: -146.162 Base-Backbone interact. energy: -0.093 local terms energy: -149.097861 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -504.003044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.003044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.749297 (E_RNA) where: Base-Base interactions energy: -360.263 where: short stacking energy: -133.751 Base-Backbone interact. energy: 0.180 local terms energy: -145.794000 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -44.303 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -515.179057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.179057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.643795 (E_RNA) where: Base-Base interactions energy: -372.032 where: short stacking energy: -148.527 Base-Backbone interact. energy: -0.005 local terms energy: -143.606494 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -500.513954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.513954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.917355 (E_RNA) where: Base-Base interactions energy: -370.951 where: short stacking energy: -140.961 Base-Backbone interact. energy: -0.072 local terms energy: -129.894554 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -46.793 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: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -492.999958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.999958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.264019 (E_RNA) where: Base-Base interactions energy: -346.804 where: short stacking energy: -126.535 Base-Backbone interact. energy: 0.064 local terms energy: -146.646251 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -424.585867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.585867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.340764 (E_RNA) where: Base-Base interactions energy: -301.885 where: short stacking energy: -112.579 Base-Backbone interact. energy: -1.157 local terms energy: -125.298493 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -29.376 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -425.489722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.489722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.267489 (E_RNA) where: Base-Base interactions energy: -311.008 where: short stacking energy: -111.167 Base-Backbone interact. energy: -1.129 local terms energy: -116.379243 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -29.414 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -400.469702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.469702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.312974 (E_RNA) where: Base-Base interactions energy: -281.801 where: short stacking energy: -102.933 Base-Backbone interact. energy: -0.086 local terms energy: -120.425607 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -544.566173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.566173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.774352 (E_RNA) where: Base-Base interactions energy: -373.429 where: short stacking energy: -154.662 Base-Backbone interact. energy: -0.001 local terms energy: -171.344420 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -528.135691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.135691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.487010 (E_RNA) where: Base-Base interactions energy: -371.709 where: short stacking energy: -150.089 Base-Backbone interact. energy: -0.001 local terms energy: -157.688131 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -532.048188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.048188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.267581 (E_RNA) where: Base-Base interactions energy: -377.949 where: short stacking energy: -153.768 Base-Backbone interact. energy: -0.042 local terms energy: -154.277198 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -49.120 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: 472 Temperature: 1.050000 Total energy: -501.998686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.998686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.333386 (E_RNA) where: Base-Base interactions energy: -358.297 where: short stacking energy: -138.083 Base-Backbone interact. energy: -0.017 local terms energy: -144.905006 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -46.051 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -503.684828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.684828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.034160 (E_RNA) where: Base-Base interactions energy: -362.820 where: short stacking energy: -145.069 Base-Backbone interact. energy: 1.005 local terms energy: -142.219621 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -509.091023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.091023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.291408 (E_RNA) where: Base-Base interactions energy: -370.306 where: short stacking energy: -136.982 Base-Backbone interact. energy: -0.001 local terms energy: -138.984822 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -494.373054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.373054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.776727 (E_RNA) where: Base-Base interactions energy: -345.224 where: short stacking energy: -129.882 Base-Backbone interact. energy: -0.050 local terms energy: -149.502676 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -41.880 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: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -428.138107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.138107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.313682 (E_RNA) where: Base-Base interactions energy: -305.422 where: short stacking energy: -111.304 Base-Backbone interact. energy: -0.699 local terms energy: -124.192303 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -31.702 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -395.596247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.596247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.118226 (E_RNA) where: Base-Base interactions energy: -285.190 where: short stacking energy: -104.115 Base-Backbone interact. energy: -0.592 local terms energy: -115.335436 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -25.344 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: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -428.479402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.479402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.562775 (E_RNA) where: Base-Base interactions energy: -305.497 where: short stacking energy: -108.304 Base-Backbone interact. energy: -0.955 local terms energy: -127.110298 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -27.294 Dist. restrs. and SS energy: 5.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -537.620444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.620444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.040246 (E_RNA) where: Base-Base interactions energy: -382.560 where: short stacking energy: -148.641 Base-Backbone interact. energy: -0.002 local terms energy: -155.478217 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -46.594 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: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -540.821828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.821828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.397257 (E_RNA) where: Base-Base interactions energy: -378.600 where: short stacking energy: -146.496 Base-Backbone interact. energy: -0.000 local terms energy: -162.796427 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -49.380 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: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -531.236746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.236746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.392270 (E_RNA) where: Base-Base interactions energy: -380.781 where: short stacking energy: -150.746 Base-Backbone interact. energy: -0.006 local terms energy: -150.999018 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -506.831727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.831727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.102277 (E_RNA) where: Base-Base interactions energy: -363.660 where: short stacking energy: -147.341 Base-Backbone interact. energy: 1.598 local terms energy: -145.040705 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -491.235511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.235511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.471761 (E_RNA) where: Base-Base interactions energy: -352.585 where: short stacking energy: -133.078 Base-Backbone interact. energy: -0.030 local terms energy: -139.061280 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -43.619 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -507.995990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.995990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.620521 (E_RNA) where: Base-Base interactions energy: -355.717 where: short stacking energy: -138.778 Base-Backbone interact. energy: -0.001 local terms energy: -152.902499 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -45.424 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: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -497.323726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.323726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.527100 (E_RNA) where: Base-Base interactions energy: -350.794 where: short stacking energy: -131.257 Base-Backbone interact. energy: -0.118 local terms energy: -146.615184 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -44.591 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: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -435.614793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.614793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.798868 (E_RNA) where: Base-Base interactions energy: -313.615 where: short stacking energy: -110.752 Base-Backbone interact. energy: 1.632 local terms energy: -125.816373 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -30.043 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -398.485225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.485225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.876248 (E_RNA) where: Base-Base interactions energy: -288.221 where: short stacking energy: -100.031 Base-Backbone interact. energy: 1.304 local terms energy: -115.959314 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -32.019 Dist. restrs. and SS energy: 4.391 (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: 473 Temperature: 1.350000 Total energy: -401.593421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.593421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.128168 (E_RNA) where: Base-Base interactions energy: -292.766 where: short stacking energy: -106.424 Base-Backbone interact. energy: 0.530 local terms energy: -110.892185 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -26.097 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -543.338877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.338877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.760475 (E_RNA) where: Base-Base interactions energy: -383.899 where: short stacking energy: -153.641 Base-Backbone interact. energy: 0.077 local terms energy: -160.710553 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -533.908784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.908784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.075107 (E_RNA) where: Base-Base interactions energy: -378.729 where: short stacking energy: -146.554 Base-Backbone interact. energy: -0.011 local terms energy: -155.335993 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -528.165359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.165359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.340097 (E_RNA) where: Base-Base interactions energy: -379.478 where: short stacking energy: -152.872 Base-Backbone interact. energy: -0.001 local terms energy: -148.861691 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -509.979908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.979908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.117867 (E_RNA) where: Base-Base interactions energy: -359.421 where: short stacking energy: -132.848 Base-Backbone interact. energy: -0.008 local terms energy: -150.689226 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -49.480 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: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -496.468749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.468749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.030880 (E_RNA) where: Base-Base interactions energy: -348.834 where: short stacking energy: -132.900 Base-Backbone interact. energy: -0.010 local terms energy: -148.186654 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -478.792092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.792092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.275872 (E_RNA) where: Base-Base interactions energy: -346.117 where: short stacking energy: -124.832 Base-Backbone interact. energy: -0.096 local terms energy: -133.062438 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -44.843 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: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -508.451733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.451733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.910414 (E_RNA) where: Base-Base interactions energy: -367.323 where: short stacking energy: -145.073 Base-Backbone interact. energy: -0.281 local terms energy: -141.306697 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -463.677539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.677539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.084809 (E_RNA) where: Base-Base interactions energy: -338.644 where: short stacking energy: -125.598 Base-Backbone interact. energy: -0.860 local terms energy: -124.580610 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -37.369 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: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -432.835788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.835788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.691882 (E_RNA) where: Base-Base interactions energy: -311.381 where: short stacking energy: -114.523 Base-Backbone interact. energy: -2.113 local terms energy: -122.198440 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -386.338488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.338488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.563099 (E_RNA) where: Base-Base interactions energy: -280.713 where: short stacking energy: -103.725 Base-Backbone interact. energy: 0.282 local terms energy: -113.132293 where: bonds (distance) C4'-P energy: -10.720 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -33.792 Dist. restrs. and SS energy: 7.225 (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: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -532.765899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.765899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.987829 (E_RNA) where: Base-Base interactions energy: -374.864 where: short stacking energy: -151.047 Base-Backbone interact. energy: -0.006 local terms energy: -158.117453 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -48.143 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: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -535.008237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.008237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.073389 (E_RNA) where: Base-Base interactions energy: -378.474 where: short stacking energy: -147.149 Base-Backbone interact. energy: -0.263 local terms energy: -157.119458 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -524.635644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.635644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.734676 (E_RNA) where: Base-Base interactions energy: -374.582 where: short stacking energy: -146.447 Base-Backbone interact. energy: -0.006 local terms energy: -150.146514 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -47.542 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: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -510.616425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.616425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.710423 (E_RNA) where: Base-Base interactions energy: -359.982 where: short stacking energy: -139.517 Base-Backbone interact. energy: -0.292 local terms energy: -150.436427 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -47.823 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: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -501.024940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.024940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.145799 (E_RNA) where: Base-Base interactions energy: -347.808 where: short stacking energy: -136.760 Base-Backbone interact. energy: -0.002 local terms energy: -153.335332 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -46.968 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: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -484.041482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.041482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.473531 (E_RNA) where: Base-Base interactions energy: -346.262 where: short stacking energy: -126.691 Base-Backbone interact. energy: -0.134 local terms energy: -138.078140 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -475.422685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.422685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.560651 (E_RNA) where: Base-Base interactions energy: -355.424 where: short stacking energy: -133.255 Base-Backbone interact. energy: -0.004 local terms energy: -120.311160 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 0.138 (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: 475 Temperature: 1.250000 Total energy: -446.401393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.401393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.792578 (E_RNA) where: Base-Base interactions energy: -326.693 where: short stacking energy: -122.396 Base-Backbone interact. energy: -1.466 local terms energy: -119.634164 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -38.007 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: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -422.367070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.367070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.067047 (E_RNA) where: Base-Base interactions energy: -302.975 where: short stacking energy: -112.984 Base-Backbone interact. energy: 2.636 local terms energy: -125.728062 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -391.992532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.992532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.312930 (E_RNA) where: Base-Base interactions energy: -268.913 where: short stacking energy: -110.533 Base-Backbone interact. energy: 0.226 local terms energy: -132.626131 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -29.774 Dist. restrs. and SS energy: 9.320 (S_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: 476 Temperature: 0.900000 Total energy: -538.693168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.693168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.195182 (E_RNA) where: Base-Base interactions energy: -377.289 where: short stacking energy: -154.299 Base-Backbone interact. energy: -0.007 local terms energy: -161.899393 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -47.071 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: 476 Temperature: 0.950000 Total energy: -531.988372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.988372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.515601 (E_RNA) where: Base-Base interactions energy: -376.218 where: short stacking energy: -151.577 Base-Backbone interact. energy: -0.001 local terms energy: -156.296824 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -532.166244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.166244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.586570 (E_RNA) where: Base-Base interactions energy: -371.160 where: short stacking energy: -146.608 Base-Backbone interact. energy: -0.387 local terms energy: -161.039058 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -510.011367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.011367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.288556 (E_RNA) where: Base-Base interactions energy: -363.006 where: short stacking energy: -140.375 Base-Backbone interact. energy: 0.279 local terms energy: -147.561886 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -44.504 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: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -517.601157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.601157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.803218 (E_RNA) where: Base-Base interactions energy: -362.959 where: short stacking energy: -138.290 Base-Backbone interact. energy: -0.211 local terms energy: -154.755796 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.202 (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: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -499.691700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.691700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.942379 (E_RNA) where: Base-Base interactions energy: -353.415 where: short stacking energy: -143.518 Base-Backbone interact. energy: -0.262 local terms energy: -146.264753 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -45.131 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: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -502.811776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.811776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.516048 (E_RNA) where: Base-Base interactions energy: -359.279 where: short stacking energy: -138.955 Base-Backbone interact. energy: -0.004 local terms energy: -144.232889 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -443.664731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.664731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.267492 (E_RNA) where: Base-Base interactions energy: -324.803 where: short stacking energy: -117.707 Base-Backbone interact. energy: -0.831 local terms energy: -121.633163 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 3.603 (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: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -419.874678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.874678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.637308 (E_RNA) where: Base-Base interactions energy: -307.090 where: short stacking energy: -117.146 Base-Backbone interact. energy: -0.137 local terms energy: -116.410756 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -33.155 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -414.307444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.307444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.961030 (E_RNA) where: Base-Base interactions energy: -299.748 where: short stacking energy: -112.273 Base-Backbone interact. energy: -0.845 local terms energy: -117.367847 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -536.720656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.720656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.986410 (E_RNA) where: Base-Base interactions energy: -373.578 where: short stacking energy: -148.366 Base-Backbone interact. energy: -0.001 local terms energy: -163.407284 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -49.004 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: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -538.086726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.086726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.826947 (E_RNA) where: Base-Base interactions energy: -382.507 where: short stacking energy: -152.775 Base-Backbone interact. energy: -0.003 local terms energy: -156.317255 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -526.069373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.069373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.515833 (E_RNA) where: Base-Base interactions energy: -364.838 where: short stacking energy: -137.197 Base-Backbone interact. energy: -0.012 local terms energy: -161.665602 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -47.929 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: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -509.722031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.722031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.064919 (E_RNA) where: Base-Base interactions energy: -364.383 where: short stacking energy: -139.265 Base-Backbone interact. energy: -0.000 local terms energy: -145.681465 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -513.359072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.359072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.709072 (E_RNA) where: Base-Base interactions energy: -352.715 where: short stacking energy: -133.648 Base-Backbone interact. energy: -0.002 local terms energy: -160.992158 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -45.783 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: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -491.449043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.449043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.742588 (E_RNA) where: Base-Base interactions energy: -358.409 where: short stacking energy: -141.872 Base-Backbone interact. energy: -0.005 local terms energy: -133.328472 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -499.086392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.086392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.458778 (E_RNA) where: Base-Base interactions energy: -358.666 where: short stacking energy: -135.264 Base-Backbone interact. energy: -0.018 local terms energy: -140.806718 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -418.200234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.200234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.668836 (E_RNA) where: Base-Base interactions energy: -304.143 where: short stacking energy: -114.568 Base-Backbone interact. energy: -0.115 local terms energy: -119.411178 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: 5.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -422.392581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.392581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.949485 (E_RNA) where: Base-Base interactions energy: -302.024 where: short stacking energy: -111.492 Base-Backbone interact. energy: -0.314 local terms energy: -121.611744 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -30.758 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -424.722777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.722777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.931069 (E_RNA) where: Base-Base interactions energy: -307.193 where: short stacking energy: -113.163 Base-Backbone interact. energy: 1.413 local terms energy: -122.150439 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -533.223303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.223303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.387512 (E_RNA) where: Base-Base interactions energy: -374.510 where: short stacking energy: -145.150 Base-Backbone interact. energy: -0.007 local terms energy: -158.871409 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -48.454 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: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -536.667628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.667628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.875423 (E_RNA) where: Base-Base interactions energy: -380.288 where: short stacking energy: -149.004 Base-Backbone interact. energy: -0.004 local terms energy: -156.582940 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -48.209 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: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -527.213875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.213875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.558822 (E_RNA) where: Base-Base interactions energy: -374.063 where: short stacking energy: -145.814 Base-Backbone interact. energy: 0.392 local terms energy: -153.888110 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -46.547 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: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -524.200540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.200540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.700346 (E_RNA) where: Base-Base interactions energy: -374.739 where: short stacking energy: -147.556 Base-Backbone interact. energy: -0.003 local terms energy: -149.958254 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -49.188 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: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -500.551261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.551261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.912324 (E_RNA) where: Base-Base interactions energy: -359.519 where: short stacking energy: -135.649 Base-Backbone interact. energy: -0.042 local terms energy: -141.351055 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -43.570 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: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -507.199694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.199694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.390864 (E_RNA) where: Base-Base interactions energy: -363.155 where: short stacking energy: -143.146 Base-Backbone interact. energy: -0.008 local terms energy: -144.227875 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -494.216830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.216830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.800741 (E_RNA) where: Base-Base interactions energy: -357.542 where: short stacking energy: -136.863 Base-Backbone interact. energy: 0.660 local terms energy: -137.918766 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -431.137319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.137319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.671872 (E_RNA) where: Base-Base interactions energy: -314.576 where: short stacking energy: -120.584 Base-Backbone interact. energy: 1.733 local terms energy: -119.828140 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -422.832992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.832992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.279768 (E_RNA) where: Base-Base interactions energy: -306.109 where: short stacking energy: -113.385 Base-Backbone interact. energy: 0.889 local terms energy: -120.059380 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -419.751870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.751870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.666131 (E_RNA) where: Base-Base interactions energy: -300.400 where: short stacking energy: -111.787 Base-Backbone interact. energy: -0.270 local terms energy: -120.995396 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -32.237 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -533.188330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.188330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.356314 (E_RNA) where: Base-Base interactions energy: -374.359 where: short stacking energy: -144.484 Base-Backbone interact. energy: -0.004 local terms energy: -158.993391 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -49.891 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: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -531.356520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.356520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.918470 (E_RNA) where: Base-Base interactions energy: -371.203 where: short stacking energy: -141.170 Base-Backbone interact. energy: -0.002 local terms energy: -160.712838 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -526.081092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.081092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.785420 (E_RNA) where: Base-Base interactions energy: -372.072 where: short stacking energy: -149.184 Base-Backbone interact. energy: -0.001 local terms energy: -155.142008 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -516.550672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.550672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.988878 (E_RNA) where: Base-Base interactions energy: -368.203 where: short stacking energy: -137.715 Base-Backbone interact. energy: -0.873 local terms energy: -147.913513 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -519.218156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.218156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.808241 (E_RNA) where: Base-Base interactions energy: -370.102 where: short stacking energy: -147.570 Base-Backbone interact. energy: -0.005 local terms energy: -149.701530 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -48.955 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: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -503.948526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.948526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.308393 (E_RNA) where: Base-Base interactions energy: -358.898 where: short stacking energy: -136.651 Base-Backbone interact. energy: -0.004 local terms energy: -145.406677 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -501.322822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.322822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.387077 (E_RNA) where: Base-Base interactions energy: -354.238 where: short stacking energy: -137.430 Base-Backbone interact. energy: -0.003 local terms energy: -147.146227 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -419.920327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.920327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.345736 (E_RNA) where: Base-Base interactions energy: -302.280 where: short stacking energy: -101.347 Base-Backbone interact. energy: -0.009 local terms energy: -119.057448 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -32.916 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: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -401.534658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.534658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.393493 (E_RNA) where: Base-Base interactions energy: -295.329 where: short stacking energy: -115.609 Base-Backbone interact. energy: -0.649 local terms energy: -110.415630 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -29.996 Dist. restrs. and SS energy: 4.859 (S_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: 479 Temperature: 1.350000 Total energy: -415.734831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.734831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.739845 (E_RNA) where: Base-Base interactions energy: -284.025 where: short stacking energy: -103.779 Base-Backbone interact. energy: 0.428 local terms energy: -133.143178 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -34.975 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: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -536.130704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.130704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.203384 (E_RNA) where: Base-Base interactions energy: -376.873 where: short stacking energy: -141.054 Base-Backbone interact. energy: -0.004 local terms energy: -159.456032 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -527.065827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.065827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.285577 (E_RNA) where: Base-Base interactions energy: -378.451 where: short stacking energy: -148.253 Base-Backbone interact. energy: -0.383 local terms energy: -148.452274 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -45.509 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: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -528.618611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.618611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.792774 (E_RNA) where: Base-Base interactions energy: -369.978 where: short stacking energy: -143.811 Base-Backbone interact. energy: -0.031 local terms energy: -158.784328 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -48.950 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: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -519.222169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.222169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.655116 (E_RNA) where: Base-Base interactions energy: -364.245 where: short stacking energy: -146.327 Base-Backbone interact. energy: 0.097 local terms energy: -155.506733 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -517.826230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.826230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.137377 (E_RNA) where: Base-Base interactions energy: -368.588 where: short stacking energy: -144.281 Base-Backbone interact. energy: -0.037 local terms energy: -149.512264 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -502.887787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.887787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.158328 (E_RNA) where: Base-Base interactions energy: -357.704 where: short stacking energy: -139.948 Base-Backbone interact. energy: -0.001 local terms energy: -145.453294 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -508.001121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.001121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.347823 (E_RNA) where: Base-Base interactions energy: -358.060 where: short stacking energy: -140.926 Base-Backbone interact. energy: -0.000 local terms energy: -150.287029 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -416.783396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.783396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.783654 (E_RNA) where: Base-Base interactions energy: -286.578 where: short stacking energy: -99.075 Base-Backbone interact. energy: 2.692 local terms energy: -134.897588 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -31.803 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -418.861668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.861668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.406563 (E_RNA) where: Base-Base interactions energy: -303.710 where: short stacking energy: -115.838 Base-Backbone interact. energy: 0.504 local terms energy: -120.200230 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -409.602771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.602771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.747892 (E_RNA) where: Base-Base interactions energy: -288.975 where: short stacking energy: -103.396 Base-Backbone interact. energy: 3.485 local terms energy: -127.258146 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -31.947 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -536.872302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.872302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.104100 (E_RNA) where: Base-Base interactions energy: -385.359 where: short stacking energy: -157.112 Base-Backbone interact. energy: -0.003 local terms energy: -151.741868 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -522.552249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.552249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.264731 (E_RNA) where: Base-Base interactions energy: -368.941 where: short stacking energy: -146.193 Base-Backbone interact. energy: -0.002 local terms energy: -154.321567 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -45.929 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: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -528.737417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.737417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.852532 (E_RNA) where: Base-Base interactions energy: -372.051 where: short stacking energy: -145.675 Base-Backbone interact. energy: -0.006 local terms energy: -156.796385 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -513.852958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.852958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.870599 (E_RNA) where: Base-Base interactions energy: -369.173 where: short stacking energy: -148.903 Base-Backbone interact. energy: -0.133 local terms energy: -144.564887 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -51.257 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: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -517.425606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.425606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.061562 (E_RNA) where: Base-Base interactions energy: -363.053 where: short stacking energy: -145.236 Base-Backbone interact. energy: -0.028 local terms energy: -154.980464 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -46.036 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: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -501.658081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.658081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.975259 (E_RNA) where: Base-Base interactions energy: -360.333 where: short stacking energy: -145.615 Base-Backbone interact. energy: 0.025 local terms energy: -141.667545 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -497.455628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.455628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.399621 (E_RNA) where: Base-Base interactions energy: -358.091 where: short stacking energy: -138.579 Base-Backbone interact. energy: 0.156 local terms energy: -140.464504 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -44.398 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: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -443.650162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.650162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.080771 (E_RNA) where: Base-Base interactions energy: -322.931 where: short stacking energy: -115.698 Base-Backbone interact. energy: -0.555 local terms energy: -123.625296 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -30.956 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.031 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -418.408778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.408778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.701115 (E_RNA) where: Base-Base interactions energy: -300.984 where: short stacking energy: -104.786 Base-Backbone interact. energy: -2.073 local terms energy: -117.643974 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -32.988 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -398.476072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.476072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.701570 (E_RNA) where: Base-Base interactions energy: -274.897 where: short stacking energy: -91.576 Base-Backbone interact. energy: 0.128 local terms energy: -126.932064 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -25.982 Dist. restrs. and SS energy: 3.225 (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: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -537.825778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.825778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.066528 (E_RNA) where: Base-Base interactions energy: -380.323 where: short stacking energy: -153.043 Base-Backbone interact. energy: -0.290 local terms energy: -158.094651 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -523.628976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.628976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.699846 (E_RNA) where: Base-Base interactions energy: -366.984 where: short stacking energy: -141.337 Base-Backbone interact. energy: -0.060 local terms energy: -156.656208 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -50.598 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: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -518.684829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.684829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.968772 (E_RNA) where: Base-Base interactions energy: -367.473 where: short stacking energy: -144.391 Base-Backbone interact. energy: -0.081 local terms energy: -151.541466 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -44.531 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -514.929558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.929558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.846897 (E_RNA) where: Base-Base interactions energy: -359.451 where: short stacking energy: -142.315 Base-Backbone interact. energy: -0.046 local terms energy: -156.349451 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -509.425343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.425343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.713192 (E_RNA) where: Base-Base interactions energy: -355.279 where: short stacking energy: -140.048 Base-Backbone interact. energy: -0.189 local terms energy: -154.245471 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -45.114 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: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -502.050254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.050254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.360624 (E_RNA) where: Base-Base interactions energy: -363.249 where: short stacking energy: -137.184 Base-Backbone interact. energy: -0.028 local terms energy: -139.083964 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -43.284 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: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -498.338770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.338770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.188024 (E_RNA) where: Base-Base interactions energy: -355.916 where: short stacking energy: -133.793 Base-Backbone interact. energy: -0.242 local terms energy: -143.030115 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -44.594 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: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -445.989154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.989154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.334061 (E_RNA) where: Base-Base interactions energy: -320.612 where: short stacking energy: -123.847 Base-Backbone interact. energy: -3.297 local terms energy: -124.429155 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -435.065773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.065773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.988581 (E_RNA) where: Base-Base interactions energy: -321.189 where: short stacking energy: -112.428 Base-Backbone interact. energy: 1.161 local terms energy: -117.960771 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -380.262399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.262399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.719010 (E_RNA) where: Base-Base interactions energy: -274.487 where: short stacking energy: -105.995 Base-Backbone interact. energy: 0.757 local terms energy: -114.988699 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -28.771 Dist. restrs. and SS energy: 8.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -536.659440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.659440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.695985 (E_RNA) where: Base-Base interactions energy: -378.192 where: short stacking energy: -147.692 Base-Backbone interact. energy: -0.003 local terms energy: -158.501501 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -49.733 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: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -534.154426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.154426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.410000 (E_RNA) where: Base-Base interactions energy: -372.958 where: short stacking energy: -147.640 Base-Backbone interact. energy: -0.022 local terms energy: -161.689695 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -520.566891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.566891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.639167 (E_RNA) where: Base-Base interactions energy: -371.902 where: short stacking energy: -145.874 Base-Backbone interact. energy: -0.098 local terms energy: -148.638991 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -46.063 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: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -521.421758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.421758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.653224 (E_RNA) where: Base-Base interactions energy: -373.023 where: short stacking energy: -146.402 Base-Backbone interact. energy: -0.282 local terms energy: -148.348408 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -504.623112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.623112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.064185 (E_RNA) where: Base-Base interactions energy: -371.886 where: short stacking energy: -149.982 Base-Backbone interact. energy: -0.032 local terms energy: -133.146485 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -510.575545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.575545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.836675 (E_RNA) where: Base-Base interactions energy: -357.594 where: short stacking energy: -139.216 Base-Backbone interact. energy: -0.003 local terms energy: -153.240019 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -46.078 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: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -506.145746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.145746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.602991 (E_RNA) where: Base-Base interactions energy: -352.022 where: short stacking energy: -133.854 Base-Backbone interact. energy: -0.266 local terms energy: -154.315057 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -44.389 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: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -427.219563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.219563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.422630 (E_RNA) where: Base-Base interactions energy: -305.909 where: short stacking energy: -105.667 Base-Backbone interact. energy: 1.412 local terms energy: -124.624442 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -434.960180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.960180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.315545 (E_RNA) where: Base-Base interactions energy: -309.997 where: short stacking energy: -113.183 Base-Backbone interact. energy: -0.490 local terms energy: -125.828656 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -32.838 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -395.303444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.303444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.920102 (E_RNA) where: Base-Base interactions energy: -276.416 where: short stacking energy: -101.731 Base-Backbone interact. energy: 2.293 local terms energy: -127.797825 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: 6.617 (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: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -549.683698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.683698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.997731 (E_RNA) where: Base-Base interactions energy: -386.908 where: short stacking energy: -156.932 Base-Backbone interact. energy: -0.004 local terms energy: -164.365849 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -52.530 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -532.181349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.181349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.452983 (E_RNA) where: Base-Base interactions energy: -379.130 where: short stacking energy: -153.891 Base-Backbone interact. energy: 0.184 local terms energy: -153.877148 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -522.259263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.259263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.878581 (E_RNA) where: Base-Base interactions energy: -367.618 where: short stacking energy: -144.359 Base-Backbone interact. energy: -0.001 local terms energy: -155.259593 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -48.568 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: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -514.118061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.118061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.466911 (E_RNA) where: Base-Base interactions energy: -364.963 where: short stacking energy: -140.335 Base-Backbone interact. energy: -0.006 local terms energy: -149.497616 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -47.235 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: 484 Temperature: 1.100000 Total energy: -504.959998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.959998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.764413 (E_RNA) where: Base-Base interactions energy: -363.736 where: short stacking energy: -145.821 Base-Backbone interact. energy: -0.004 local terms energy: -142.024013 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -505.307911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.307911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.845381 (E_RNA) where: Base-Base interactions energy: -362.557 where: short stacking energy: -141.796 Base-Backbone interact. energy: -0.053 local terms energy: -143.236067 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -48.127 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: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -491.921774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.921774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.094172 (E_RNA) where: Base-Base interactions energy: -354.673 where: short stacking energy: -134.184 Base-Backbone interact. energy: 0.803 local terms energy: -138.223911 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -39.598 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: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -425.423284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.423284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.982486 (E_RNA) where: Base-Base interactions energy: -307.846 where: short stacking energy: -106.954 Base-Backbone interact. energy: -0.565 local terms energy: -118.590072 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -30.356 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -419.585091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.585091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.528766 (E_RNA) where: Base-Base interactions energy: -296.310 where: short stacking energy: -107.648 Base-Backbone interact. energy: 3.898 local terms energy: -130.116355 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -33.268 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -397.605159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.605159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.147846 (E_RNA) where: Base-Base interactions energy: -290.564 where: short stacking energy: -110.470 Base-Backbone interact. energy: -0.399 local terms energy: -110.184176 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 3.543 (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: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -551.517226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.517226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.764132 (E_RNA) where: Base-Base interactions energy: -381.045 where: short stacking energy: -147.986 Base-Backbone interact. energy: -0.173 local terms energy: -170.546300 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -51.260 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: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -528.129825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.129825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.332818 (E_RNA) where: Base-Base interactions energy: -373.973 where: short stacking energy: -145.071 Base-Backbone interact. energy: -0.137 local terms energy: -154.320328 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -521.256578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.256578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.501639 (E_RNA) where: Base-Base interactions energy: -383.452 where: short stacking energy: -148.979 Base-Backbone interact. energy: -0.044 local terms energy: -138.005525 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -46.185 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: 485 Temperature: 1.050000 Total energy: -512.383290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.383290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.501547 (E_RNA) where: Base-Base interactions energy: -360.052 where: short stacking energy: -137.022 Base-Backbone interact. energy: -0.010 local terms energy: -152.439626 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -44.281 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -510.628533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.628533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.932226 (E_RNA) where: Base-Base interactions energy: -366.644 where: short stacking energy: -139.788 Base-Backbone interact. energy: -0.104 local terms energy: -144.184254 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -44.630 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: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -503.201094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.201094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.630217 (E_RNA) where: Base-Base interactions energy: -355.648 where: short stacking energy: -136.350 Base-Backbone interact. energy: -0.121 local terms energy: -147.860829 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -45.529 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: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -482.567495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.567495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.889402 (E_RNA) where: Base-Base interactions energy: -355.947 where: short stacking energy: -137.542 Base-Backbone interact. energy: -0.002 local terms energy: -126.940476 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -44.269 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: 8, replica: 7 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -432.208235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.208235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.334334 (E_RNA) where: Base-Base interactions energy: -308.963 where: short stacking energy: -111.508 Base-Backbone interact. energy: -0.138 local terms energy: -124.233310 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -424.777761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.777761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.058041 (E_RNA) where: Base-Base interactions energy: -296.289 where: short stacking energy: -105.762 Base-Backbone interact. energy: 8.191 local terms energy: -139.960646 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -378.770983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.770983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.892884 (E_RNA) where: Base-Base interactions energy: -259.248 where: short stacking energy: -92.413 Base-Backbone interact. energy: 2.991 local terms energy: -126.636275 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -28.610 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -550.318300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.318300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.461754 (E_RNA) where: Base-Base interactions energy: -375.021 where: short stacking energy: -146.794 Base-Backbone interact. energy: -0.062 local terms energy: -175.379212 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -51.668 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: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -541.272221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.272221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.602122 (E_RNA) where: Base-Base interactions energy: -373.121 where: short stacking energy: -151.742 Base-Backbone interact. energy: -0.001 local terms energy: -169.367422 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -503.239842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.239842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.476798 (E_RNA) where: Base-Base interactions energy: -354.911 where: short stacking energy: -132.503 Base-Backbone interact. energy: -0.002 local terms energy: -148.563513 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -43.585 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: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -510.369642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.369642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.659653 (E_RNA) where: Base-Base interactions energy: -368.731 where: short stacking energy: -143.387 Base-Backbone interact. energy: -0.003 local terms energy: -141.925609 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -49.100 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: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -512.883478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.883478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.998353 (E_RNA) where: Base-Base interactions energy: -358.996 where: short stacking energy: -138.988 Base-Backbone interact. energy: -0.005 local terms energy: -153.996679 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -495.887258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.887258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.419852 (E_RNA) where: Base-Base interactions energy: -356.369 where: short stacking energy: -135.576 Base-Backbone interact. energy: -0.003 local terms energy: -140.260617 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.533 (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: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -496.146527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.146527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.223928 (E_RNA) where: Base-Base interactions energy: -354.325 where: short stacking energy: -134.600 Base-Backbone interact. energy: -0.002 local terms energy: -141.896737 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -43.720 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: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -405.931705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.931705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.168593 (E_RNA) where: Base-Base interactions energy: -289.949 where: short stacking energy: -108.242 Base-Backbone interact. energy: 0.098 local terms energy: -119.317595 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -31.071 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -433.474454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.474454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.085725 (E_RNA) where: Base-Base interactions energy: -313.218 where: short stacking energy: -114.802 Base-Backbone interact. energy: 1.493 local terms energy: -127.361256 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: 5.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -375.956699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.956699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.548369 (E_RNA) where: Base-Base interactions energy: -282.756 where: short stacking energy: -88.379 Base-Backbone interact. energy: -0.433 local terms energy: -95.359573 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -3.402 tors. eta vs tors. theta energy: -30.945 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: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -542.613220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.613220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.941876 (E_RNA) where: Base-Base interactions energy: -382.357 where: short stacking energy: -155.410 Base-Backbone interact. energy: -0.003 local terms energy: -160.581838 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -50.817 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: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -535.113904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.113904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.267825 (E_RNA) where: Base-Base interactions energy: -383.950 where: short stacking energy: -143.721 Base-Backbone interact. energy: -0.135 local terms energy: -151.824135 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -502.768122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.768122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.006161 (E_RNA) where: Base-Base interactions energy: -360.648 where: short stacking energy: -134.285 Base-Backbone interact. energy: -0.487 local terms energy: -141.871701 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -533.184331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.184331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.895943 (E_RNA) where: Base-Base interactions energy: -370.191 where: short stacking energy: -149.753 Base-Backbone interact. energy: -0.011 local terms energy: -163.693941 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -512.641893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.641893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.711127 (E_RNA) where: Base-Base interactions energy: -358.739 where: short stacking energy: -143.820 Base-Backbone interact. energy: -0.006 local terms energy: -154.966544 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 1.069 (S_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: 487 Temperature: 1.150000 Total energy: -494.266090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.266090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.015033 (E_RNA) where: Base-Base interactions energy: -348.319 where: short stacking energy: -135.619 Base-Backbone interact. energy: -0.001 local terms energy: -146.694509 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -498.241309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.241309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.715601 (E_RNA) where: Base-Base interactions energy: -351.016 where: short stacking energy: -136.801 Base-Backbone interact. energy: -0.007 local terms energy: -147.692488 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -456.840601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.840601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.729231 (E_RNA) where: Base-Base interactions energy: -328.161 where: short stacking energy: -118.596 Base-Backbone interact. energy: -1.374 local terms energy: -128.194328 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -390.429050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.429050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.066237 (E_RNA) where: Base-Base interactions energy: -276.484 where: short stacking energy: -99.684 Base-Backbone interact. energy: -1.054 local terms energy: -117.528192 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -31.490 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: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -386.950904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.950904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.167284 (E_RNA) where: Base-Base interactions energy: -274.805 where: short stacking energy: -96.698 Base-Backbone interact. energy: -1.054 local terms energy: -113.307860 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -27.852 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -535.337043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.337043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.734765 (E_RNA) where: Base-Base interactions energy: -383.374 where: short stacking energy: -155.235 Base-Backbone interact. energy: -0.042 local terms energy: -152.319332 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -546.702759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.702759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.921765 (E_RNA) where: Base-Base interactions energy: -379.617 where: short stacking energy: -145.839 Base-Backbone interact. energy: -0.021 local terms energy: -167.283898 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -534.704664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.704664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.243288 (E_RNA) where: Base-Base interactions energy: -374.057 where: short stacking energy: -146.640 Base-Backbone interact. energy: -0.001 local terms energy: -163.196693 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -493.162608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.162608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.345417 (E_RNA) where: Base-Base interactions energy: -356.947 where: short stacking energy: -135.445 Base-Backbone interact. energy: -0.015 local terms energy: -136.701706 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -510.664656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.664656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.155743 (E_RNA) where: Base-Base interactions energy: -361.193 where: short stacking energy: -142.424 Base-Backbone interact. energy: -0.002 local terms energy: -150.284159 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -498.402569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.402569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.085027 (E_RNA) where: Base-Base interactions energy: -348.775 where: short stacking energy: -137.915 Base-Backbone interact. energy: -0.083 local terms energy: -150.226854 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -44.754 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: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -487.553808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.553808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.670666 (E_RNA) where: Base-Base interactions energy: -346.518 where: short stacking energy: -136.823 Base-Backbone interact. energy: -0.014 local terms energy: -142.138227 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -434.165379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.165379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.253257 (E_RNA) where: Base-Base interactions energy: -300.772 where: short stacking energy: -113.268 Base-Backbone interact. energy: -0.641 local terms energy: -134.840454 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -404.543214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.543214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.536194 (E_RNA) where: Base-Base interactions energy: -284.835 where: short stacking energy: -105.324 Base-Backbone interact. energy: 1.959 local terms energy: -126.660505 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 4.993 (S_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: -366.974212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.974212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.871843 (E_RNA) where: Base-Base interactions energy: -264.772 where: short stacking energy: -96.539 Base-Backbone interact. energy: -0.408 local terms energy: -105.692793 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -23.963 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -543.000935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.000935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.130040 (E_RNA) where: Base-Base interactions energy: -374.393 where: short stacking energy: -141.884 Base-Backbone interact. energy: -0.006 local terms energy: -168.730952 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -50.171 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: 489 Temperature: 0.950000 Total energy: -532.284124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.284124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.534943 (E_RNA) where: Base-Base interactions energy: -381.489 where: short stacking energy: -150.690 Base-Backbone interact. energy: -0.025 local terms energy: -151.020348 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -522.407635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.407635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.577367 (E_RNA) where: Base-Base interactions energy: -364.497 where: short stacking energy: -146.592 Base-Backbone interact. energy: -0.005 local terms energy: -158.075660 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -510.976875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.976875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.439377 (E_RNA) where: Base-Base interactions energy: -362.515 where: short stacking energy: -138.894 Base-Backbone interact. energy: -0.945 local terms energy: -147.979511 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -47.469 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: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -486.143950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.143950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.774165 (E_RNA) where: Base-Base interactions energy: -354.816 where: short stacking energy: -131.408 Base-Backbone interact. energy: -0.046 local terms energy: -135.594779 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.682 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -496.570388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.570388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.963421 (E_RNA) where: Base-Base interactions energy: -353.320 where: short stacking energy: -134.276 Base-Backbone interact. energy: -0.034 local terms energy: -143.608855 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -498.928806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.928806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.110704 (E_RNA) where: Base-Base interactions energy: -362.006 where: short stacking energy: -144.580 Base-Backbone interact. energy: -0.003 local terms energy: -137.101930 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -45.537 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: 489 Temperature: 1.250000 Total energy: -437.102175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.102175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.005201 (E_RNA) where: Base-Base interactions energy: -321.350 where: short stacking energy: -117.657 Base-Backbone interact. energy: 0.424 local terms energy: -117.078364 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -33.964 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -417.350374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.350374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.736106 (E_RNA) where: Base-Base interactions energy: -300.306 where: short stacking energy: -106.368 Base-Backbone interact. energy: -0.860 local terms energy: -121.569878 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 5.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -375.912052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.912052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.490688 (E_RNA) where: Base-Base interactions energy: -283.879 where: short stacking energy: -108.258 Base-Backbone interact. energy: 0.244 local terms energy: -100.855818 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 8.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -542.722734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.722734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.866372 (E_RNA) where: Base-Base interactions energy: -383.739 where: short stacking energy: -157.745 Base-Backbone interact. energy: -0.028 local terms energy: -159.099845 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -46.131 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: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -534.882382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.882382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.962622 (E_RNA) where: Base-Base interactions energy: -371.095 where: short stacking energy: -144.797 Base-Backbone interact. energy: -0.000 local terms energy: -164.768189 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -524.696248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.696248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.384244 (E_RNA) where: Base-Base interactions energy: -372.041 where: short stacking energy: -149.232 Base-Backbone interact. energy: -0.012 local terms energy: -153.331017 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -512.290533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.290533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.599932 (E_RNA) where: Base-Base interactions energy: -366.949 where: short stacking energy: -136.907 Base-Backbone interact. energy: -0.076 local terms energy: -145.574841 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -49.083 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: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -505.878447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.878447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.254179 (E_RNA) where: Base-Base interactions energy: -359.517 where: short stacking energy: -139.570 Base-Backbone interact. energy: -0.240 local terms energy: -146.497189 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -43.799 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: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -498.550289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.550289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.682025 (E_RNA) where: Base-Base interactions energy: -354.293 where: short stacking energy: -137.115 Base-Backbone interact. energy: -0.005 local terms energy: -144.384256 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -44.845 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: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -485.514579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.514579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.728251 (E_RNA) where: Base-Base interactions energy: -338.659 where: short stacking energy: -128.891 Base-Backbone interact. energy: -0.089 local terms energy: -146.979682 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -42.870 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -444.948782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.948782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.221301 (E_RNA) where: Base-Base interactions energy: -312.905 where: short stacking energy: -114.684 Base-Backbone interact. energy: -1.280 local terms energy: -134.036357 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 3.273 (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: 490 Temperature: 1.300000 Total energy: -388.497015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.497015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.575821 (E_RNA) where: Base-Base interactions energy: -271.225 where: short stacking energy: -95.795 Base-Backbone interact. energy: 0.017 local terms energy: -121.367515 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -27.163 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -375.988885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.988885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.158936 (E_RNA) where: Base-Base interactions energy: -280.112 where: short stacking energy: -98.446 Base-Backbone interact. energy: -0.082 local terms energy: -98.964358 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -25.145 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -544.983980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.983980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.990998 (E_RNA) where: Base-Base interactions energy: -376.423 where: short stacking energy: -147.600 Base-Backbone interact. energy: -0.012 local terms energy: -170.080208 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -536.897425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.897425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.241180 (E_RNA) where: Base-Base interactions energy: -376.420 where: short stacking energy: -151.252 Base-Backbone interact. energy: -0.001 local terms energy: -160.819962 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -530.972257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.972257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.461192 (E_RNA) where: Base-Base interactions energy: -373.122 where: short stacking energy: -146.258 Base-Backbone interact. energy: -0.028 local terms energy: -158.311673 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -49.376 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: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -524.152562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.152562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.617295 (E_RNA) where: Base-Base interactions energy: -368.907 where: short stacking energy: -143.904 Base-Backbone interact. energy: -0.009 local terms energy: -155.702166 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -47.864 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: 491 Temperature: 1.100000 Total energy: -502.818572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.818572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.200093 (E_RNA) where: Base-Base interactions energy: -359.792 where: short stacking energy: -142.196 Base-Backbone interact. energy: 2.036 local terms energy: -145.764456 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -495.383238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.383238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.046148 (E_RNA) where: Base-Base interactions energy: -349.452 where: short stacking energy: -129.413 Base-Backbone interact. energy: -0.001 local terms energy: -146.592575 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -497.340197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.340197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.603620 (E_RNA) where: Base-Base interactions energy: -355.666 where: short stacking energy: -138.450 Base-Backbone interact. energy: -0.002 local terms energy: -141.935901 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -428.304941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.304941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.544492 (E_RNA) where: Base-Base interactions energy: -303.406 where: short stacking energy: -108.094 Base-Backbone interact. energy: -0.498 local terms energy: -125.639520 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -36.527 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: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -377.445959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.445959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.736772 (E_RNA) where: Base-Base interactions energy: -260.175 where: short stacking energy: -93.759 Base-Backbone interact. energy: -2.427 local terms energy: -126.134683 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -31.715 Dist. restrs. and SS energy: 11.291 (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: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -319.628520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.628520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.148558 (E_RNA) where: Base-Base interactions energy: -236.404 where: short stacking energy: -85.714 Base-Backbone interact. energy: -0.284 local terms energy: -91.459796 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -24.379 Dist. restrs. and SS energy: 8.520 (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: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -539.649686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.649686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.057367 (E_RNA) where: Base-Base interactions energy: -376.399 where: short stacking energy: -151.020 Base-Backbone interact. energy: -0.001 local terms energy: -163.657654 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -519.734060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.734060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.385203 (E_RNA) where: Base-Base interactions energy: -360.425 where: short stacking energy: -141.354 Base-Backbone interact. energy: -0.003 local terms energy: -159.957851 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -530.011461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.011461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.130651 (E_RNA) where: Base-Base interactions energy: -374.623 where: short stacking energy: -150.122 Base-Backbone interact. energy: -0.004 local terms energy: -155.503980 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -518.582893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.582893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.873072 (E_RNA) where: Base-Base interactions energy: -363.994 where: short stacking energy: -139.752 Base-Backbone interact. energy: -0.007 local terms energy: -155.106042 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -516.150928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.150928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.697059 (E_RNA) where: Base-Base interactions energy: -365.674 where: short stacking energy: -145.172 Base-Backbone interact. energy: -0.003 local terms energy: -151.020443 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -496.663550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.663550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.435934 (E_RNA) where: Base-Base interactions energy: -353.195 where: short stacking energy: -135.251 Base-Backbone interact. energy: -0.035 local terms energy: -144.445609 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -489.365669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.365669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.778280 (E_RNA) where: Base-Base interactions energy: -350.420 where: short stacking energy: -132.550 Base-Backbone interact. energy: -0.280 local terms energy: -139.078807 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -45.373 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: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -441.814168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.814168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.799941 (E_RNA) where: Base-Base interactions energy: -310.277 where: short stacking energy: -111.313 Base-Backbone interact. energy: -0.123 local terms energy: -134.399643 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 2.986 (S_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: 492 Temperature: 1.300000 Total energy: -399.833841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.833841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.440103 (E_RNA) where: Base-Base interactions energy: -294.016 where: short stacking energy: -105.200 Base-Backbone interact. energy: 0.316 local terms energy: -113.739123 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -33.692 Dist. restrs. and SS energy: 7.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -320.209220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.209220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.608357 (E_RNA) where: Base-Base interactions energy: -227.547 where: short stacking energy: -67.947 Base-Backbone interact. energy: -0.302 local terms energy: -102.759239 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -23.668 Dist. restrs. and SS energy: 10.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -534.323184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.323184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.641729 (E_RNA) where: Base-Base interactions energy: -377.029 where: short stacking energy: -145.271 Base-Backbone interact. energy: -0.006 local terms energy: -157.606459 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -45.520 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: 2, replica: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -547.457858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.457858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.745616 (E_RNA) where: Base-Base interactions energy: -383.332 where: short stacking energy: -159.764 Base-Backbone interact. energy: -0.001 local terms energy: -164.412563 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -49.916 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: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -515.436705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.436705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.941935 (E_RNA) where: Base-Base interactions energy: -364.316 where: short stacking energy: -143.749 Base-Backbone interact. energy: -0.017 local terms energy: -151.608385 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -47.408 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: 4, replica: 10 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -530.907199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.907199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.259884 (E_RNA) where: Base-Base interactions energy: -369.068 where: short stacking energy: -146.135 Base-Backbone interact. energy: 0.347 local terms energy: -162.538623 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -511.820058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.820058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.916773 (E_RNA) where: Base-Base interactions energy: -355.647 where: short stacking energy: -129.586 Base-Backbone interact. energy: -0.066 local terms energy: -156.204068 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -484.863813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.863813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.979791 (E_RNA) where: Base-Base interactions energy: -345.485 where: short stacking energy: -123.724 Base-Backbone interact. energy: -0.064 local terms energy: -139.431607 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -43.611 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: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -497.329153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.329153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.824739 (E_RNA) where: Base-Base interactions energy: -348.559 where: short stacking energy: -134.405 Base-Backbone interact. energy: -0.039 local terms energy: -149.226064 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -43.325 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: 493 Temperature: 1.250000 Total energy: -443.323720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.323720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.236907 (E_RNA) where: Base-Base interactions energy: -317.391 where: short stacking energy: -121.346 Base-Backbone interact. energy: -0.349 local terms energy: -128.497522 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -430.431115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.431115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.801414 (E_RNA) where: Base-Base interactions energy: -303.087 where: short stacking energy: -112.555 Base-Backbone interact. energy: 0.243 local terms energy: -128.957168 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -35.933 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: 10, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -311.531929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.531929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.704770 (E_RNA) where: Base-Base interactions energy: -233.468 where: short stacking energy: -85.866 Base-Backbone interact. energy: -0.365 local terms energy: -86.871872 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -22.925 Dist. restrs. and SS energy: 9.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -537.185288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.185288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.437885 (E_RNA) where: Base-Base interactions energy: -385.256 where: short stacking energy: -152.204 Base-Backbone interact. energy: -0.042 local terms energy: -152.140312 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -48.570 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: 494 Temperature: 0.950000 Total energy: -523.609233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.609233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.882735 (E_RNA) where: Base-Base interactions energy: -361.023 where: short stacking energy: -138.383 Base-Backbone interact. energy: -0.080 local terms energy: -162.779408 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -520.403470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.403470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.609161 (E_RNA) where: Base-Base interactions energy: -365.148 where: short stacking energy: -147.007 Base-Backbone interact. energy: -0.036 local terms energy: -155.425454 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -527.262375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.262375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.800160 (E_RNA) where: Base-Base interactions energy: -369.504 where: short stacking energy: -149.143 Base-Backbone interact. energy: -0.477 local terms energy: -157.819118 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -517.720262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.720262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.960280 (E_RNA) where: Base-Base interactions energy: -369.665 where: short stacking energy: -142.029 Base-Backbone interact. energy: -0.050 local terms energy: -148.245563 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -45.751 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -484.513060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.513060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.988801 (E_RNA) where: Base-Base interactions energy: -348.721 where: short stacking energy: -134.471 Base-Backbone interact. energy: -0.053 local terms energy: -136.214991 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -43.191 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -496.190172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.190172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.476969 (E_RNA) where: Base-Base interactions energy: -355.225 where: short stacking energy: -136.606 Base-Backbone interact. energy: -0.186 local terms energy: -142.496561 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -446.230858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.230858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.128853 (E_RNA) where: Base-Base interactions energy: -316.512 where: short stacking energy: -119.594 Base-Backbone interact. energy: 1.180 local terms energy: -132.797057 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -34.016 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -420.235046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.235046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.083056 (E_RNA) where: Base-Base interactions energy: -296.909 where: short stacking energy: -113.032 Base-Backbone interact. energy: -2.375 local terms energy: -125.799443 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -33.887 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -331.361161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.361161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.809566 (E_RNA) where: Base-Base interactions energy: -233.390 where: short stacking energy: -87.096 Base-Backbone interact. energy: -0.053 local terms energy: -107.366424 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -31.466 Dist. restrs. and SS energy: 9.448 (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: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -546.069996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.069996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.454409 (E_RNA) where: Base-Base interactions energy: -380.628 where: short stacking energy: -149.008 Base-Backbone interact. energy: -0.018 local terms energy: -165.807562 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -50.574 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: 495 Temperature: 0.950000 Total energy: -530.924306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.924306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.157651 (E_RNA) where: Base-Base interactions energy: -378.157 where: short stacking energy: -149.904 Base-Backbone interact. energy: -0.003 local terms energy: -153.127813 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -520.568304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.568304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.166437 (E_RNA) where: Base-Base interactions energy: -359.028 where: short stacking energy: -136.197 Base-Backbone interact. energy: -0.012 local terms energy: -162.126020 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -523.536318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.536318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.882912 (E_RNA) where: Base-Base interactions energy: -367.952 where: short stacking energy: -139.013 Base-Backbone interact. energy: -0.003 local terms energy: -155.927260 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -517.026476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.026476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.232174 (E_RNA) where: Base-Base interactions energy: -348.107 where: short stacking energy: -131.669 Base-Backbone interact. energy: -0.005 local terms energy: -169.119583 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -46.092 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: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -495.733928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.733928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.264678 (E_RNA) where: Base-Base interactions energy: -354.971 where: short stacking energy: -136.140 Base-Backbone interact. energy: -0.001 local terms energy: -141.672075 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -492.531196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.531196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.070943 (E_RNA) where: Base-Base interactions energy: -344.114 where: short stacking energy: -133.905 Base-Backbone interact. energy: -0.043 local terms energy: -148.914280 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -44.406 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -434.385239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.385239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.064297 (E_RNA) where: Base-Base interactions energy: -304.248 where: short stacking energy: -114.833 Base-Backbone interact. energy: -1.023 local terms energy: -132.792757 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -438.238083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.238083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.119119 (E_RNA) where: Base-Base interactions energy: -303.053 where: short stacking energy: -114.833 Base-Backbone interact. energy: 2.260 local terms energy: -139.326141 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -327.976846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.976846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.098556 (E_RNA) where: Base-Base interactions energy: -235.582 where: short stacking energy: -82.958 Base-Backbone interact. energy: -0.126 local terms energy: -99.390636 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: 7.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -538.707763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.707763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.018746 (E_RNA) where: Base-Base interactions energy: -378.162 where: short stacking energy: -149.400 Base-Backbone interact. energy: -0.139 local terms energy: -160.717901 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -542.728122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.728122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.004456 (E_RNA) where: Base-Base interactions energy: -385.216 where: short stacking energy: -151.520 Base-Backbone interact. energy: -0.019 local terms energy: -157.769784 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -50.064 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: 496 Temperature: 1.000000 Total energy: -520.957336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.957336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.160052 (E_RNA) where: Base-Base interactions energy: -362.346 where: short stacking energy: -141.400 Base-Backbone interact. energy: -0.045 local terms energy: -158.769032 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -46.698 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: 496 Temperature: 1.050000 Total energy: -524.291762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.291762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.524140 (E_RNA) where: Base-Base interactions energy: -382.117 where: short stacking energy: -149.538 Base-Backbone interact. energy: -0.051 local terms energy: -142.356473 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -509.648964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.648964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.843464 (E_RNA) where: Base-Base interactions energy: -363.484 where: short stacking energy: -140.884 Base-Backbone interact. energy: -0.004 local terms energy: -146.356033 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -46.911 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: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -496.465585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.465585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.700249 (E_RNA) where: Base-Base interactions energy: -351.470 where: short stacking energy: -133.115 Base-Backbone interact. energy: -0.012 local terms energy: -145.219029 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -43.908 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: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -477.176759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.176759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.901968 (E_RNA) where: Base-Base interactions energy: -335.160 where: short stacking energy: -125.516 Base-Backbone interact. energy: -0.014 local terms energy: -142.728195 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -42.041 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -439.176513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.176513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.770621 (E_RNA) where: Base-Base interactions energy: -306.828 where: short stacking energy: -103.996 Base-Backbone interact. energy: -0.611 local terms energy: -134.694518 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -427.545005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.545005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.290130 (E_RNA) where: Base-Base interactions energy: -298.982 where: short stacking energy: -105.002 Base-Backbone interact. energy: 0.861 local terms energy: -131.169886 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -32.303 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -356.912679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.912679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.622114 (E_RNA) where: Base-Base interactions energy: -252.765 where: short stacking energy: -95.915 Base-Backbone interact. energy: -0.346 local terms energy: -109.511100 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -29.332 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -543.839936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.839936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.090410 (E_RNA) where: Base-Base interactions energy: -381.685 where: short stacking energy: -149.800 Base-Backbone interact. energy: -0.136 local terms energy: -162.268799 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -50.464 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: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -534.063636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.063636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.098343 (E_RNA) where: Base-Base interactions energy: -374.626 where: short stacking energy: -147.236 Base-Backbone interact. energy: -0.414 local terms energy: -159.058399 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -533.826703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.826703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.896386 (E_RNA) where: Base-Base interactions energy: -379.061 where: short stacking energy: -149.711 Base-Backbone interact. energy: -0.001 local terms energy: -154.835144 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -47.896 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: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -523.528049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.528049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.623855 (E_RNA) where: Base-Base interactions energy: -368.984 where: short stacking energy: -147.082 Base-Backbone interact. energy: -0.004 local terms energy: -154.635473 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -49.032 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: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -517.326484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.326484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.920016 (E_RNA) where: Base-Base interactions energy: -360.076 where: short stacking energy: -144.980 Base-Backbone interact. energy: -0.043 local terms energy: -157.964491 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -52.218 Dist. restrs. and SS energy: 0.594 (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: 497 Temperature: 1.150000 Total energy: -507.440551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.440551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.708062 (E_RNA) where: Base-Base interactions energy: -361.905 where: short stacking energy: -138.927 Base-Backbone interact. energy: -0.001 local terms energy: -145.802727 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -46.801 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: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -467.303471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.303471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.095732 (E_RNA) where: Base-Base interactions energy: -338.782 where: short stacking energy: -124.280 Base-Backbone interact. energy: -0.254 local terms energy: -129.059062 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -425.848912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.848912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.049958 (E_RNA) where: Base-Base interactions energy: -304.179 where: short stacking energy: -108.756 Base-Backbone interact. energy: 1.613 local terms energy: -124.483481 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -32.588 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -413.755241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.755241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.209141 (E_RNA) where: Base-Base interactions energy: -302.698 where: short stacking energy: -103.641 Base-Backbone interact. energy: -1.148 local terms energy: -112.363407 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -30.053 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -382.034797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.034797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.452551 (E_RNA) where: Base-Base interactions energy: -268.034 where: short stacking energy: -94.297 Base-Backbone interact. energy: -0.926 local terms energy: -118.492078 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/ARHGDIB-db39fd77_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -551.284303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.284303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.377392 (E_RNA) where: Base-Base interactions energy: -380.914 where: short stacking energy: -149.422 Base-Backbone interact. energy: -0.012 local terms energy: -170.451789 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -50.820 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: 3 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -529.348950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.348950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.440062 (E_RNA) where: Base-Base interactions energy: -378.727 where: short stacking energy: -150.704 Base-Backbone interact. energy: -0.048 local terms energy: -150.664972 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -45.374 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: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -534.469961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.469961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.741615 (E_RNA) where: Base-Base interactions energy: -373.352 where: short stacking energy: -150.621 Base-Backbone interact. energy: -0.009 local terms energy: -161.381476 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -49.308 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: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -518.178729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.178729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.377628 (E_RNA) where: Base-Base interactions energy: -365.643 where: short stacking energy: -142.101 Base-Backbone interact. energy: -0.294 local terms energy: -153.002418 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -515.570163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.570163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.788421 (E_RNA) where: Base-Base interactions energy: -363.902 where: short stacking energy: -137.838 Base-Backbone interact. energy: -0.001 local terms energy: -151.885448 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -498.518013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.518013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.181107 (E_RNA) where: Base-Base interactions energy: -357.826 where: short stacking energy: -142.122 Base-Backbone interact. energy: -0.038 local terms energy: -142.409552 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -440.995653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.995653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.951719 (E_RNA) where: Base-Base interactions energy: -318.948 where: short stacking energy: -113.958 Base-Backbone interact. energy: 1.010 local terms energy: -130.014577 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 6.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -452.340775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.340775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.262822 (E_RNA) where: Base-Base interactions energy: -320.362 where: short stacking energy: -125.038 Base-Backbone interact. energy: -0.033 local terms energy: -133.290402 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -424.349129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.349129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.764328 (E_RNA) where: Base-Base interactions energy: -304.148 where: short stacking energy: -113.426 Base-Backbone interact. energy: -0.023 local terms energy: -123.592903 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -382.480284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.480284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.586006 (E_RNA) where: Base-Base interactions energy: -264.979 where: short stacking energy: -83.525 Base-Backbone interact. energy: -0.190 local terms energy: -121.416762 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -28.108 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)