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/IGF2R_2-624bae02/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IGF2R_2-624bae02/inputs/seq.fa: 2 curr_seq: _GAGUCUCGUACUAUAUAAAUU_ curr_seq: _UUUAUAUAGUACGAGACUCCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGUCUCGUACUAUAUAAAUU chainId: B, chainSeq: UUUAUAUAGUACGAGACUCCG 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/IGF2R_2-624bae02/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IGF2R_2-624bae02/inputs/seq.fa: 2 curr_seq: _GAGUCUCGUACUAUAUAAAUU_ curr_seq: _UUUAUAUAGUACGAGACUCCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGUCUCGUACUAUAUAAAUU chainId: B, chainSeq: UUUAUAUAGUACGAGACUCCG 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/IGF2R_2-624bae02/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IGF2R_2-624bae02/inputs/seq.fa: 2 curr_seq: _GAGUCUCGUACUAUAUAAAUU_ curr_seq: _UUUAUAUAGUACGAGACUCCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGUCUCGUACUAUAUAAAUU chainId: B, chainSeq: UUUAUAUAGUACGAGACUCCG 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/IGF2R_2-624bae02/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IGF2R_2-624bae02/inputs/seq.fa: 2 curr_seq: _GAGUCUCGUACUAUAUAAAUU_ curr_seq: _UUUAUAUAGUACGAGACUCCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGUCUCGUACUAUAUAAAUU chainId: B, chainSeq: UUUAUAUAGUACGAGACUCCG 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/IGF2R_2-624bae02/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IGF2R_2-624bae02/inputs/seq.fa: 2 curr_seq: _GAGUCUCGUACUAUAUAAAUU_ curr_seq: _UUUAUAUAGUACGAGACUCCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGUCUCGUACUAUAUAAAUU chainId: B, chainSeq: UUUAUAUAGUACGAGACUCCG 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/IGF2R_2-624bae02/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IGF2R_2-624bae02/inputs/seq.fa: 2 curr_seq: _GAGUCUCGUACUAUAUAAAUU_ curr_seq: _UUUAUAUAGUACGAGACUCCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGUCUCGUACUAUAUAAAUU chainId: B, chainSeq: UUUAUAUAGUACGAGACUCCG 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/IGF2R_2-624bae02/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IGF2R_2-624bae02/inputs/seq.fa: 2 curr_seq: _GAGUCUCGUACUAUAUAAAUU_ curr_seq: _UUUAUAUAGUACGAGACUCCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGUCUCGUACUAUAUAAAUU chainId: B, chainSeq: UUUAUAUAGUACGAGACUCCG 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/IGF2R_2-624bae02/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IGF2R_2-624bae02/inputs/seq.fa: 2 curr_seq: _GAGUCUCGUACUAUAUAAAUU_ curr_seq: _UUUAUAUAGUACGAGACUCCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGUCUCGUACUAUAUAAAUU chainId: B, chainSeq: UUUAUAUAGUACGAGACUCCG 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/IGF2R_2-624bae02/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IGF2R_2-624bae02/inputs/seq.fa: 2 curr_seq: _GAGUCUCGUACUAUAUAAAUU_ curr_seq: _UUUAUAUAGUACGAGACUCCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGUCUCGUACUAUAUAAAUU chainId: B, chainSeq: UUUAUAUAGUACGAGACUCCG 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/IGF2R_2-624bae02/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IGF2R_2-624bae02/inputs/seq.fa: 2 curr_seq: _GAGUCUCGUACUAUAUAAAUU_ curr_seq: _UUUAUAUAGUACGAGACUCCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGUCUCGUACUAUAUAAAUU chainId: B, chainSeq: UUUAUAUAGUACGAGACUCCG 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: 645.241639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 645.241639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.120226 (E_RNA) where: Base-Base interactions energy: -5.102 where: short stacking energy: -5.102 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: 749.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.252 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 645.241639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 645.241639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.120226 (E_RNA) where: Base-Base interactions energy: -5.102 where: short stacking energy: -5.102 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: 749.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.252 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 645.241639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 645.241639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.120226 (E_RNA) where: Base-Base interactions energy: -5.102 where: short stacking energy: -5.102 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: 749.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.252 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 645.241639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 645.241639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.120226 (E_RNA) where: Base-Base interactions energy: -5.102 where: short stacking energy: -5.102 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: 749.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.252 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 645.241639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 645.241639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.120226 (E_RNA) where: Base-Base interactions energy: -5.102 where: short stacking energy: -5.102 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: 749.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 645.241639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 645.241639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.120226 (E_RNA) where: Base-Base interactions energy: -5.102 where: short stacking energy: -5.102 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: 749.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.252 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 645.241639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 645.241639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.120226 (E_RNA) where: Base-Base interactions energy: -5.102 where: short stacking energy: -5.102 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: 749.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 645.241639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 645.241639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.120226 (E_RNA) where: Base-Base interactions energy: -5.102 where: short stacking energy: -5.102 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: 749.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.252 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 645.241639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 645.241639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.120226 (E_RNA) where: Base-Base interactions energy: -5.102 where: short stacking energy: -5.102 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: 749.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.252 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 645.241639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 645.241639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.120226 (E_RNA) where: Base-Base interactions energy: -5.102 where: short stacking energy: -5.102 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: 749.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.252 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -357.789820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.789820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.016845 (E_RNA) where: Base-Base interactions energy: -255.744 where: short stacking energy: -85.653 Base-Backbone interact. energy: -0.592 local terms energy: -108.680581 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -19.194 Dist. restrs. and SS energy: 7.227 (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: 2 Temperature: 0.950000 Total energy: -333.544380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.544380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.847412 (E_RNA) where: Base-Base interactions energy: -247.189 where: short stacking energy: -80.069 Base-Backbone interact. energy: 0.114 local terms energy: -92.172862 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -19.212 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -321.612980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.612980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.682849 (E_RNA) where: Base-Base interactions energy: -216.856 where: short stacking energy: -60.356 Base-Backbone interact. energy: -0.092 local terms energy: -108.735360 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: -21.265 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -322.617255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.617255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.168235 (E_RNA) where: Base-Base interactions energy: -234.654 where: short stacking energy: -82.060 Base-Backbone interact. energy: -0.139 local terms energy: -96.375233 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -20.928 Dist. restrs. and SS energy: 8.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -340.621489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.621489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.343581 (E_RNA) where: Base-Base interactions energy: -241.771 where: short stacking energy: -95.608 Base-Backbone interact. energy: -0.251 local terms energy: -107.321529 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 8.722 (S_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: -311.881330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.881330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.741892 (E_RNA) where: Base-Base interactions energy: -227.463 where: short stacking energy: -74.318 Base-Backbone interact. energy: -0.225 local terms energy: -96.053944 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -24.167 Dist. restrs. and SS energy: 11.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -349.292692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.292692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.442833 (E_RNA) where: Base-Base interactions energy: -251.925 where: short stacking energy: -94.678 Base-Backbone interact. energy: -0.172 local terms energy: -100.345976 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -11.714 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -22.268 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -305.488116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.488116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.587459 (E_RNA) where: Base-Base interactions energy: -211.361 where: short stacking energy: -87.388 Base-Backbone interact. energy: -0.724 local terms energy: -109.705059 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -26.482 Dist. restrs. and SS energy: 16.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -275.645967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.645967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.152064 (E_RNA) where: Base-Base interactions energy: -195.317 where: short stacking energy: -78.027 Base-Backbone interact. energy: -0.414 local terms energy: -88.420574 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -4.083 tors. eta vs tors. theta energy: -22.989 Dist. restrs. and SS energy: 8.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -205.488131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.488131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.151091 (E_RNA) where: Base-Base interactions energy: -132.287 where: short stacking energy: -51.873 Base-Backbone interact. energy: -0.817 local terms energy: -87.047308 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -12.747 Dist. restrs. and SS energy: 14.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -391.786501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.786501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.134526 (E_RNA) where: Base-Base interactions energy: -281.417 where: short stacking energy: -95.700 Base-Backbone interact. energy: -0.037 local terms energy: -116.680353 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -21.004 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: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -354.208724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.208724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.981466 (E_RNA) where: Base-Base interactions energy: -258.564 where: short stacking energy: -97.669 Base-Backbone interact. energy: -0.147 local terms energy: -105.318563 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -18.806 Dist. restrs. and SS energy: 6.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -311.807018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.807018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.566847 (E_RNA) where: Base-Base interactions energy: -212.178 where: short stacking energy: -67.564 Base-Backbone interact. energy: -0.858 local terms energy: -110.530395 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -19.278 Dist. restrs. and SS energy: 11.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -384.534163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.534163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.071861 (E_RNA) where: Base-Base interactions energy: -270.930 where: short stacking energy: -99.849 Base-Backbone interact. energy: -1.600 local terms energy: -118.541434 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -27.385 Dist. restrs. and SS energy: 6.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -343.842191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.842191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.827729 (E_RNA) where: Base-Base interactions energy: -242.865 where: short stacking energy: -65.220 Base-Backbone interact. energy: -0.057 local terms energy: -106.905116 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -18.721 Dist. restrs. and SS energy: 5.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -332.674650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.674650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.582354 (E_RNA) where: Base-Base interactions energy: -248.959 where: short stacking energy: -74.193 Base-Backbone interact. energy: -1.092 local terms energy: -90.530781 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -20.364 Dist. restrs. and SS energy: 7.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -374.748330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.748330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.070596 (E_RNA) where: Base-Base interactions energy: -272.617 where: short stacking energy: -104.885 Base-Backbone interact. energy: -0.483 local terms energy: -112.996508 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 11.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -377.831704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.831704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.884745 (E_RNA) where: Base-Base interactions energy: -271.379 where: short stacking energy: -105.184 Base-Backbone interact. energy: -0.451 local terms energy: -110.054896 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -31.543 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -367.912714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.912714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.875769 (E_RNA) where: Base-Base interactions energy: -255.569 where: short stacking energy: -88.569 Base-Backbone interact. energy: -0.363 local terms energy: -115.944492 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -11.865 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -28.088 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -262.181984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.181984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.655840 (E_RNA) where: Base-Base interactions energy: -173.560 where: short stacking energy: -72.015 Base-Backbone interact. energy: -0.542 local terms energy: -114.553486 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -25.763 Dist. restrs. and SS energy: 26.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -374.379002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.379002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.685778 (E_RNA) where: Base-Base interactions energy: -271.067 where: short stacking energy: -96.493 Base-Backbone interact. energy: -0.985 local terms energy: -111.370761 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -21.634 Dist. restrs. and SS energy: 8.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -377.566338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.566338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.585399 (E_RNA) where: Base-Base interactions energy: -274.294 where: short stacking energy: -102.595 Base-Backbone interact. energy: 2.172 local terms energy: -115.826551 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -22.876 Dist. restrs. and SS energy: 8.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -385.687589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.687589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.583288 (E_RNA) where: Base-Base interactions energy: -277.110 where: short stacking energy: -101.150 Base-Backbone interact. energy: -0.227 local terms energy: -116.007108 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -24.584 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -310.310635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.310635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.649294 (E_RNA) where: Base-Base interactions energy: -221.019 where: short stacking energy: -85.038 Base-Backbone interact. energy: -0.308 local terms energy: -105.322987 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -20.313 Dist. restrs. and SS energy: 16.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -373.418535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.418535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.697496 (E_RNA) where: Base-Base interactions energy: -273.597 where: short stacking energy: -98.617 Base-Backbone interact. energy: -0.183 local terms energy: -107.917726 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 8.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -325.819361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.819361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.959550 (E_RNA) where: Base-Base interactions energy: -221.902 where: short stacking energy: -77.684 Base-Backbone interact. energy: -0.647 local terms energy: -115.410925 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -22.195 Dist. restrs. and SS energy: 12.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -417.474916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.474916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.954323 (E_RNA) where: Base-Base interactions energy: -303.397 where: short stacking energy: -116.937 Base-Backbone interact. energy: -0.042 local terms energy: -119.515528 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -31.023 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: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -393.378597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.378597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.742298 (E_RNA) where: Base-Base interactions energy: -281.647 where: short stacking energy: -101.343 Base-Backbone interact. energy: 0.104 local terms energy: -116.198903 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -30.966 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -358.200443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.200443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.862290 (E_RNA) where: Base-Base interactions energy: -255.985 where: short stacking energy: -105.312 Base-Backbone interact. energy: -0.554 local terms energy: -112.323488 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -32.144 Dist. restrs. and SS energy: 10.662 (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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -324.175485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.175485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.638978 (E_RNA) where: Base-Base interactions energy: -224.908 where: short stacking energy: -86.915 Base-Backbone interact. energy: -0.506 local terms energy: -114.645922 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 13.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.422 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -376.897983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.897983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.107191 (E_RNA) where: Base-Base interactions energy: -261.858 where: short stacking energy: -83.175 Base-Backbone interact. energy: -0.298 local terms energy: -118.950623 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -21.459 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -406.080447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.080447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.081860 (E_RNA) where: Base-Base interactions energy: -298.159 where: short stacking energy: -111.905 Base-Backbone interact. energy: 0.385 local terms energy: -114.307864 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -21.759 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -368.900169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.900169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.577044 (E_RNA) where: Base-Base interactions energy: -267.205 where: short stacking energy: -98.980 Base-Backbone interact. energy: -1.702 local terms energy: -109.670543 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 9.677 (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: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -383.110565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.110565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.156103 (E_RNA) where: Base-Base interactions energy: -274.489 where: short stacking energy: -100.843 Base-Backbone interact. energy: 0.163 local terms energy: -115.829981 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -17.714 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: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -316.577007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.577007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.008443 (E_RNA) where: Base-Base interactions energy: -216.624 where: short stacking energy: -66.903 Base-Backbone interact. energy: -0.276 local terms energy: -107.521379 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -18.717 Dist. restrs. and SS energy: 7.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -410.099245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.099245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.861195 (E_RNA) where: Base-Base interactions energy: -289.799 where: short stacking energy: -119.265 Base-Backbone interact. energy: -0.030 local terms energy: -125.031934 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -320.262657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.262657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.947429 (E_RNA) where: Base-Base interactions energy: -220.833 where: short stacking energy: -76.986 Base-Backbone interact. energy: 1.476 local terms energy: -113.590282 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -20.906 Dist. restrs. and SS energy: 12.685 (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: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -410.332045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.332045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.913472 (E_RNA) where: Base-Base interactions energy: -300.102 where: short stacking energy: -116.536 Base-Backbone interact. energy: -0.029 local terms energy: -113.782301 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -31.492 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -347.421527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.421527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.995129 (E_RNA) where: Base-Base interactions energy: -236.842 where: short stacking energy: -95.090 Base-Backbone interact. energy: -0.309 local terms energy: -118.009998 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -31.291 Dist. restrs. and SS energy: 7.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -360.073140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.073140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.047922 (E_RNA) where: Base-Base interactions energy: -256.939 where: short stacking energy: -95.910 Base-Backbone interact. energy: 0.062 local terms energy: -116.171643 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 12.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -431.962666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.962666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.372179 (E_RNA) where: Base-Base interactions energy: -312.812 where: short stacking energy: -114.429 Base-Backbone interact. energy: -0.172 local terms energy: -122.387530 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -25.150 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -370.538259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.538259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.256342 (E_RNA) where: Base-Base interactions energy: -278.181 where: short stacking energy: -111.167 Base-Backbone interact. energy: -0.388 local terms energy: -102.866412 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 10.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -407.578860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.578860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.949246 (E_RNA) where: Base-Base interactions energy: -305.222 where: short stacking energy: -121.528 Base-Backbone interact. energy: -0.133 local terms energy: -115.594171 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -28.663 Dist. restrs. and SS energy: 13.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -370.229370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.229370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.377632 (E_RNA) where: Base-Base interactions energy: -268.746 where: short stacking energy: -93.454 Base-Backbone interact. energy: -0.912 local terms energy: -108.719360 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -19.590 Dist. restrs. and SS energy: 8.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -428.892608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.892608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.855386 (E_RNA) where: Base-Base interactions energy: -303.792 where: short stacking energy: -113.454 Base-Backbone interact. energy: -0.084 local terms energy: -128.978944 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -34.270 Dist. restrs. and SS energy: 3.963 (S_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: 6 Temperature: 1.150000 Total energy: -327.095953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.095953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.861107 (E_RNA) where: Base-Base interactions energy: -226.726 where: short stacking energy: -79.449 Base-Backbone interact. energy: -0.561 local terms energy: -113.228121 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -21.871 Dist. restrs. and SS energy: 12.765 (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: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -420.690380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.690380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.088620 (E_RNA) where: Base-Base interactions energy: -313.872 where: short stacking energy: -122.227 Base-Backbone interact. energy: -0.161 local terms energy: -113.055544 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -31.018 Dist. restrs. and SS energy: 6.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -326.488531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.488531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.634094 (E_RNA) where: Base-Base interactions energy: -230.254 where: short stacking energy: -89.001 Base-Backbone interact. energy: -1.939 local terms energy: -108.441026 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: 14.146 (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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -364.151422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.151422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.339766 (E_RNA) where: Base-Base interactions energy: -250.260 where: short stacking energy: -90.028 Base-Backbone interact. energy: -0.062 local terms energy: -123.376227 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 9.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -355.322505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.322505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.578784 (E_RNA) where: Base-Base interactions energy: -250.433 where: short stacking energy: -89.175 Base-Backbone interact. energy: -0.230 local terms energy: -111.213064 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 6.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -433.434814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.434814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.317703 (E_RNA) where: Base-Base interactions energy: -310.414 where: short stacking energy: -124.557 Base-Backbone interact. energy: -0.040 local terms energy: -129.864212 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -30.014 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -429.436191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.436191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.584222 (E_RNA) where: Base-Base interactions energy: -319.592 where: short stacking energy: -116.176 Base-Backbone interact. energy: -2.132 local terms energy: -117.941613 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -29.956 Dist. restrs. and SS energy: 10.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -359.315309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.315309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.423821 (E_RNA) where: Base-Base interactions energy: -243.001 where: short stacking energy: -81.737 Base-Backbone interact. energy: -0.028 local terms energy: -124.448686 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -22.666 Dist. restrs. and SS energy: 8.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -448.052207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.052207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.422552 (E_RNA) where: Base-Base interactions energy: -318.397 where: short stacking energy: -121.045 Base-Backbone interact. energy: 0.500 local terms energy: -134.526209 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -33.022 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -347.495663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.495663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.024191 (E_RNA) where: Base-Base interactions energy: -237.238 where: short stacking energy: -94.185 Base-Backbone interact. energy: -0.495 local terms energy: -119.949642 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -24.245 Dist. restrs. and SS energy: 9.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -431.996288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.996288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.138151 (E_RNA) where: Base-Base interactions energy: -314.227 where: short stacking energy: -126.353 Base-Backbone interact. energy: -0.084 local terms energy: -124.826509 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -30.895 Dist. restrs. and SS energy: 7.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -327.113206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.113206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.713977 (E_RNA) where: Base-Base interactions energy: -234.692 where: short stacking energy: -88.624 Base-Backbone interact. energy: 1.786 local terms energy: -115.806991 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -25.658 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: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -358.412882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.412882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.190506 (E_RNA) where: Base-Base interactions energy: -244.413 where: short stacking energy: -94.972 Base-Backbone interact. energy: -0.578 local terms energy: -122.200471 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -29.759 Dist. restrs. and SS energy: 8.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -415.708203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.708203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.631727 (E_RNA) where: Base-Base interactions energy: -291.140 where: short stacking energy: -111.326 Base-Backbone interact. energy: -0.103 local terms energy: -132.387964 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 7.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -355.362451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.362451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.111852 (E_RNA) where: Base-Base interactions energy: -245.548 where: short stacking energy: -103.720 Base-Backbone interact. energy: -0.816 local terms energy: -118.747891 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: 9.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -437.311057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.311057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.972546 (E_RNA) where: Base-Base interactions energy: -308.157 where: short stacking energy: -106.156 Base-Backbone interact. energy: -0.055 local terms energy: -130.760834 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -25.067 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -444.548468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.548468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.212069 (E_RNA) where: Base-Base interactions energy: -322.717 where: short stacking energy: -121.146 Base-Backbone interact. energy: -0.296 local terms energy: -130.199492 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 8.664 (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: 8 Temperature: 1.000000 Total energy: -458.572109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.572109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.161614 (E_RNA) where: Base-Base interactions energy: -318.096 where: short stacking energy: -121.258 Base-Backbone interact. energy: -0.071 local terms energy: -145.994290 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -362.632152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.632152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.550568 (E_RNA) where: Base-Base interactions energy: -256.408 where: short stacking energy: -107.494 Base-Backbone interact. energy: -1.503 local terms energy: -115.833127 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -22.477 Dist. restrs. and SS energy: 10.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -441.013810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.013810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.793843 (E_RNA) where: Base-Base interactions energy: -323.398 where: short stacking energy: -122.268 Base-Backbone interact. energy: -0.026 local terms energy: -119.370005 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -32.081 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -329.957558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.957558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.314304 (E_RNA) where: Base-Base interactions energy: -238.527 where: short stacking energy: -84.516 Base-Backbone interact. energy: -0.339 local terms energy: -101.448345 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 10.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -452.679057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.679057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.707134 (E_RNA) where: Base-Base interactions energy: -332.720 where: short stacking energy: -124.909 Base-Backbone interact. energy: -0.138 local terms energy: -122.849740 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -402.511978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.511978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.355474 (E_RNA) where: Base-Base interactions energy: -289.898 where: short stacking energy: -117.418 Base-Backbone interact. energy: -0.594 local terms energy: -116.864343 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -29.365 Dist. restrs. and SS energy: 4.843 (S_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: 8 Temperature: 1.300000 Total energy: -469.838341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.838341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.944372 (E_RNA) where: Base-Base interactions energy: -334.181 where: short stacking energy: -126.105 Base-Backbone interact. energy: -0.082 local terms energy: -135.712009 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -44.891 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -347.087617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.087617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.010367 (E_RNA) where: Base-Base interactions energy: -246.644 where: short stacking energy: -96.492 Base-Backbone interact. energy: 5.538 local terms energy: -112.904407 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -33.126 Dist. restrs. and SS energy: 6.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -443.816689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.816689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.700372 (E_RNA) where: Base-Base interactions energy: -316.368 where: short stacking energy: -128.752 Base-Backbone interact. energy: 0.968 local terms energy: -132.300546 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -31.145 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -468.081182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.081182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.341631 (E_RNA) where: Base-Base interactions energy: -345.298 where: short stacking energy: -131.388 Base-Backbone interact. energy: 3.890 local terms energy: -131.933915 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -33.825 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: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -446.489483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.489483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.237852 (E_RNA) where: Base-Base interactions energy: -328.150 where: short stacking energy: -120.644 Base-Backbone interact. energy: -0.733 local terms energy: -121.354508 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -28.303 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -454.040194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.040194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.599919 (E_RNA) where: Base-Base interactions energy: -320.779 where: short stacking energy: -121.761 Base-Backbone interact. energy: 0.375 local terms energy: -134.196010 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -35.248 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: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -356.348648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.348648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.879679 (E_RNA) where: Base-Base interactions energy: -247.941 where: short stacking energy: -102.922 Base-Backbone interact. energy: 0.329 local terms energy: -119.681056 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -26.146 Dist. restrs. and SS energy: 10.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -476.052602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.052602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.397578 (E_RNA) where: Base-Base interactions energy: -338.959 where: short stacking energy: -129.833 Base-Backbone interact. energy: -0.213 local terms energy: -140.225650 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -316.080702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.080702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.428802 (E_RNA) where: Base-Base interactions energy: -214.011 where: short stacking energy: -81.955 Base-Backbone interact. energy: -1.156 local terms energy: -113.261792 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -22.883 Dist. restrs. and SS energy: 12.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -468.713461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.713461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.467906 (E_RNA) where: Base-Base interactions energy: -348.504 where: short stacking energy: -127.760 Base-Backbone interact. energy: -0.127 local terms energy: -123.699917 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.863 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -389.934266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.934266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.680684 (E_RNA) where: Base-Base interactions energy: -280.122 where: short stacking energy: -107.018 Base-Backbone interact. energy: -0.261 local terms energy: -119.936418 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -30.558 Dist. restrs. and SS energy: 9.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -347.986907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.986907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.801514 (E_RNA) where: Base-Base interactions energy: -246.787 where: short stacking energy: -90.937 Base-Backbone interact. energy: -0.436 local terms energy: -106.578474 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -31.497 Dist. restrs. and SS energy: 5.815 (S_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: 10 Temperature: 0.900000 Total energy: -495.946330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.946330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.296690 (E_RNA) where: Base-Base interactions energy: -357.559 where: short stacking energy: -128.574 Base-Backbone interact. energy: -1.766 local terms energy: -142.971483 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -39.871 Dist. restrs. and SS energy: 6.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -435.225774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.225774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.509656 (E_RNA) where: Base-Base interactions energy: -319.140 where: short stacking energy: -117.232 Base-Backbone interact. energy: -0.354 local terms energy: -119.016087 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -30.206 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -468.669604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.669604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.157855 (E_RNA) where: Base-Base interactions energy: -324.391 where: short stacking energy: -128.907 Base-Backbone interact. energy: -0.004 local terms energy: -150.762375 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 6.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -429.283717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.283717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.669708 (E_RNA) where: Base-Base interactions energy: -302.509 where: short stacking energy: -106.956 Base-Backbone interact. energy: -0.555 local terms energy: -129.606036 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -486.235983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.235983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.193239 (E_RNA) where: Base-Base interactions energy: -346.476 where: short stacking energy: -135.562 Base-Backbone interact. energy: -0.110 local terms energy: -141.607498 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -376.275617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.275617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.990260 (E_RNA) where: Base-Base interactions energy: -271.393 where: short stacking energy: -113.489 Base-Backbone interact. energy: -1.164 local terms energy: -114.991723 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 10.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -489.977262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.977262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.456954 (E_RNA) where: Base-Base interactions energy: -353.175 where: short stacking energy: -135.611 Base-Backbone interact. energy: -0.007 local terms energy: -137.381181 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -296.626209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.626209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.670593 (E_RNA) where: Base-Base interactions energy: -219.744 where: short stacking energy: -78.659 Base-Backbone interact. energy: -0.188 local terms energy: -85.738646 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 9.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -383.456774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.456774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.425942 (E_RNA) where: Base-Base interactions energy: -282.663 where: short stacking energy: -106.368 Base-Backbone interact. energy: -0.139 local terms energy: -111.623866 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 10.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -372.910100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.910100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.779910 (E_RNA) where: Base-Base interactions energy: -261.112 where: short stacking energy: -96.960 Base-Backbone interact. energy: 0.299 local terms energy: -119.163751 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -33.028 Dist. restrs. and SS energy: 6.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -492.165558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.165558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.182731 (E_RNA) where: Base-Base interactions energy: -347.813 where: short stacking energy: -124.778 Base-Backbone interact. energy: -0.097 local terms energy: -150.351441 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 6.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -478.612054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.612054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.423234 (E_RNA) where: Base-Base interactions energy: -341.297 where: short stacking energy: -134.685 Base-Backbone interact. energy: -0.579 local terms energy: -138.546464 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -34.242 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -448.307121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.307121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.879494 (E_RNA) where: Base-Base interactions energy: -321.741 where: short stacking energy: -120.050 Base-Backbone interact. energy: 0.454 local terms energy: -129.592825 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -30.219 Dist. restrs. and SS energy: 2.572 (S_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: 11 Temperature: 1.050000 Total energy: -518.808486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.808486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.093159 (E_RNA) where: Base-Base interactions energy: -367.556 where: short stacking energy: -136.397 Base-Backbone interact. energy: -0.212 local terms energy: -153.324959 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -422.207583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.207583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.271704 (E_RNA) where: Base-Base interactions energy: -309.800 where: short stacking energy: -113.860 Base-Backbone interact. energy: -1.023 local terms energy: -118.449477 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: 7.064 (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: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -499.322906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.322906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.039111 (E_RNA) where: Base-Base interactions energy: -353.087 where: short stacking energy: -142.368 Base-Backbone interact. energy: -0.003 local terms energy: -149.984673 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.036 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -377.854436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.854436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.848380 (E_RNA) where: Base-Base interactions energy: -264.491 where: short stacking energy: -101.848 Base-Backbone interact. energy: -0.611 local terms energy: -120.275226 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -28.548 Dist. restrs. and SS energy: 5.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -437.990306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.990306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.481601 (E_RNA) where: Base-Base interactions energy: -331.578 where: short stacking energy: -126.131 Base-Backbone interact. energy: 0.273 local terms energy: -110.176467 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -31.239 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -320.196972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.196972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.291845 (E_RNA) where: Base-Base interactions energy: -230.935 where: short stacking energy: -84.562 Base-Backbone interact. energy: -0.206 local terms energy: -100.150365 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -17.706 Dist. restrs. and SS energy: 11.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -333.956367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.956367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.067047 (E_RNA) where: Base-Base interactions energy: -226.540 where: short stacking energy: -84.475 Base-Backbone interact. energy: -0.195 local terms energy: -114.332062 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -2.856 tors. eta vs tors. theta energy: -26.585 Dist. restrs. and SS energy: 7.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -482.706429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.706429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.430850 (E_RNA) where: Base-Base interactions energy: -349.828 where: short stacking energy: -132.758 Base-Backbone interact. energy: -0.497 local terms energy: -138.105771 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 5.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -480.675057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.675057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.490624 (E_RNA) where: Base-Base interactions energy: -339.028 where: short stacking energy: -131.626 Base-Backbone interact. energy: 0.917 local terms energy: -144.380171 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -519.382059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.382059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.302907 (E_RNA) where: Base-Base interactions energy: -363.409 where: short stacking energy: -134.268 Base-Backbone interact. energy: -0.005 local terms energy: -156.889013 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -41.736 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: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -448.772423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.772423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.764547 (E_RNA) where: Base-Base interactions energy: -324.586 where: short stacking energy: -130.566 Base-Backbone interact. energy: 1.325 local terms energy: -129.503863 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -29.048 Dist. restrs. and SS energy: 3.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -518.239944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.239944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.540474 (E_RNA) where: Base-Base interactions energy: -362.203 where: short stacking energy: -143.881 Base-Backbone interact. energy: 1.337 local terms energy: -158.136632 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -410.657906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.657906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.000801 (E_RNA) where: Base-Base interactions energy: -305.610 where: short stacking energy: -110.385 Base-Backbone interact. energy: -0.258 local terms energy: -110.133257 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -28.610 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -427.679874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.679874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.628260 (E_RNA) where: Base-Base interactions energy: -306.696 where: short stacking energy: -112.801 Base-Backbone interact. energy: 0.860 local terms energy: -124.792185 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -364.024429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.024429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.067043 (E_RNA) where: Base-Base interactions energy: -265.229 where: short stacking energy: -101.487 Base-Backbone interact. energy: 1.568 local terms energy: -105.405931 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -30.841 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -342.188214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.188214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.240333 (E_RNA) where: Base-Base interactions energy: -236.316 where: short stacking energy: -83.766 Base-Backbone interact. energy: -0.067 local terms energy: -113.857569 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -27.190 Dist. restrs. and SS energy: 8.052 (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: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -372.280504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.280504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.796092 (E_RNA) where: Base-Base interactions energy: -261.980 where: short stacking energy: -96.896 Base-Backbone interact. energy: -1.070 local terms energy: -117.746526 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -30.138 Dist. restrs. and SS energy: 8.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -499.674473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.674473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.347299 (E_RNA) where: Base-Base interactions energy: -357.402 where: short stacking energy: -135.073 Base-Backbone interact. energy: -0.100 local terms energy: -148.341322 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 5.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -520.901471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.901471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.821659 (E_RNA) where: Base-Base interactions energy: -366.398 where: short stacking energy: -140.207 Base-Backbone interact. energy: -0.294 local terms energy: -155.130158 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -466.204392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.204392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.530787 (E_RNA) where: Base-Base interactions energy: -325.710 where: short stacking energy: -122.367 Base-Backbone interact. energy: 0.700 local terms energy: -142.520330 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -32.239 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: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -526.491442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.491442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.770265 (E_RNA) where: Base-Base interactions energy: -376.993 where: short stacking energy: -147.361 Base-Backbone interact. energy: -0.710 local terms energy: -149.741684 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -410.799409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.799409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.938314 (E_RNA) where: Base-Base interactions energy: -292.241 where: short stacking energy: -107.743 Base-Backbone interact. energy: -0.315 local terms energy: -126.382792 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: 8.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -430.706623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.706623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.382920 (E_RNA) where: Base-Base interactions energy: -298.942 where: short stacking energy: -113.558 Base-Backbone interact. energy: 0.359 local terms energy: -142.799949 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 10.676 (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: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -397.302054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.302054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.149394 (E_RNA) where: Base-Base interactions energy: -287.751 where: short stacking energy: -101.364 Base-Backbone interact. energy: -0.401 local terms energy: -113.996990 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 4.847 (S_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: 13 Temperature: 1.250000 Total energy: -363.922958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.922958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.598855 (E_RNA) where: Base-Base interactions energy: -269.925 where: short stacking energy: -98.710 Base-Backbone interact. energy: -0.952 local terms energy: -105.182443 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -30.249 Dist. restrs. and SS energy: 10.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -387.322212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.322212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.029676 (E_RNA) where: Base-Base interactions energy: -280.083 where: short stacking energy: -99.944 Base-Backbone interact. energy: -0.346 local terms energy: -112.600361 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -33.202 Dist. restrs. and SS energy: 5.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -364.973041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.973041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.863237 (E_RNA) where: Base-Base interactions energy: -270.884 where: short stacking energy: -103.437 Base-Backbone interact. energy: -0.612 local terms energy: -105.367898 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 11.890 (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: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -535.368317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.368317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.772234 (E_RNA) where: Base-Base interactions energy: -378.944 where: short stacking energy: -147.340 Base-Backbone interact. energy: -0.028 local terms energy: -157.799574 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 1.404 (S_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: 14 Temperature: 0.950000 Total energy: -486.728782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.728782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.416413 (E_RNA) where: Base-Base interactions energy: -353.451 where: short stacking energy: -132.983 Base-Backbone interact. energy: -2.206 local terms energy: -134.760156 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -536.210898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.210898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.438254 (E_RNA) where: Base-Base interactions energy: -381.339 where: short stacking energy: -147.757 Base-Backbone interact. energy: -0.014 local terms energy: -157.783395 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.698 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -457.543395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.543395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.226192 (E_RNA) where: Base-Base interactions energy: -317.024 where: short stacking energy: -123.318 Base-Backbone interact. energy: -0.275 local terms energy: -142.927441 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 2.683 (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: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -476.529835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.529835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.828197 (E_RNA) where: Base-Base interactions energy: -340.143 where: short stacking energy: -136.849 Base-Backbone interact. energy: 0.146 local terms energy: -140.831334 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 4.298 (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: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -405.757690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.757690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.306613 (E_RNA) where: Base-Base interactions energy: -295.521 where: short stacking energy: -115.331 Base-Backbone interact. energy: -0.270 local terms energy: -117.515560 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 7.549 (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: 14 Temperature: 1.200000 Total energy: -413.588930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.588930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.146143 (E_RNA) where: Base-Base interactions energy: -299.991 where: short stacking energy: -110.297 Base-Backbone interact. energy: 1.124 local terms energy: -120.279429 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 5.557 (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: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -378.346398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.346398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.009362 (E_RNA) where: Base-Base interactions energy: -271.567 where: short stacking energy: -112.516 Base-Backbone interact. energy: -0.586 local terms energy: -113.856515 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 7.663 (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: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -403.994304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.994304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.892317 (E_RNA) where: Base-Base interactions energy: -289.479 where: short stacking energy: -108.473 Base-Backbone interact. energy: -1.301 local terms energy: -119.112375 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 5.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -322.251260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.251260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.048856 (E_RNA) where: Base-Base interactions energy: -219.614 where: short stacking energy: -83.281 Base-Backbone interact. energy: 0.901 local terms energy: -110.335163 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -27.678 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: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -533.286497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.286497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.149098 (E_RNA) where: Base-Base interactions energy: -382.721 where: short stacking energy: -148.644 Base-Backbone interact. energy: -0.070 local terms energy: -151.358024 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -530.999898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.999898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.777687 (E_RNA) where: Base-Base interactions energy: -373.236 where: short stacking energy: -150.474 Base-Backbone interact. energy: -0.009 local terms energy: -159.722847 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -488.183561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.183561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.836710 (E_RNA) where: Base-Base interactions energy: -356.195 where: short stacking energy: -136.191 Base-Backbone interact. energy: -0.197 local terms energy: -135.444662 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -471.067919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.067919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.404531 (E_RNA) where: Base-Base interactions energy: -333.351 where: short stacking energy: -122.242 Base-Backbone interact. energy: -0.071 local terms energy: -139.982005 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -458.002746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.002746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.954784 (E_RNA) where: Base-Base interactions energy: -332.928 where: short stacking energy: -126.712 Base-Backbone interact. energy: 1.261 local terms energy: -128.287620 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -33.708 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -424.155487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.155487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.841530 (E_RNA) where: Base-Base interactions energy: -297.779 where: short stacking energy: -108.071 Base-Backbone interact. energy: -0.305 local terms energy: -133.757402 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -27.696 Dist. restrs. and SS energy: 7.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -427.067728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.067728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.494512 (E_RNA) where: Base-Base interactions energy: -306.921 where: short stacking energy: -115.240 Base-Backbone interact. energy: -0.017 local terms energy: -123.556579 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -31.971 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -414.986872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.986872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.416790 (E_RNA) where: Base-Base interactions energy: -296.464 where: short stacking energy: -112.860 Base-Backbone interact. energy: 1.774 local terms energy: -124.726583 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 4.430 (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: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -385.114370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.114370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.752279 (E_RNA) where: Base-Base interactions energy: -264.848 where: short stacking energy: -97.280 Base-Backbone interact. energy: -0.493 local terms energy: -125.411387 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -314.480361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.480361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.531656 (E_RNA) where: Base-Base interactions energy: -233.859 where: short stacking energy: -94.110 Base-Backbone interact. energy: -0.499 local terms energy: -93.173752 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -19.191 Dist. restrs. and SS energy: 13.051 (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: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -536.712564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.712564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.602257 (E_RNA) where: Base-Base interactions energy: -389.566 where: short stacking energy: -148.734 Base-Backbone interact. energy: -0.034 local terms energy: -148.424024 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -44.671 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -542.496618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.496618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.783333 (E_RNA) where: Base-Base interactions energy: -380.298 where: short stacking energy: -150.571 Base-Backbone interact. energy: -0.014 local terms energy: -162.671398 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -521.129615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.129615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.921152 (E_RNA) where: Base-Base interactions energy: -371.870 where: short stacking energy: -139.484 Base-Backbone interact. energy: -0.350 local terms energy: -149.700248 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -476.945038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.945038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.004548 (E_RNA) where: Base-Base interactions energy: -348.382 where: short stacking energy: -130.699 Base-Backbone interact. energy: -0.021 local terms energy: -132.601996 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -445.305185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.305185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.075703 (E_RNA) where: Base-Base interactions energy: -312.772 where: short stacking energy: -117.512 Base-Backbone interact. energy: -0.309 local terms energy: -134.995077 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -430.252793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.252793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.712748 (E_RNA) where: Base-Base interactions energy: -324.945 where: short stacking energy: -117.338 Base-Backbone interact. energy: -0.464 local terms energy: -111.304078 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -27.926 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -428.473922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.473922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.240083 (E_RNA) where: Base-Base interactions energy: -299.863 where: short stacking energy: -115.465 Base-Backbone interact. energy: -0.231 local terms energy: -133.146178 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 4.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -393.030835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.030835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.935350 (E_RNA) where: Base-Base interactions energy: -278.502 where: short stacking energy: -107.953 Base-Backbone interact. energy: -0.418 local terms energy: -118.015313 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 3.905 (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: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -380.244908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.244908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.759080 (E_RNA) where: Base-Base interactions energy: -267.517 where: short stacking energy: -100.880 Base-Backbone interact. energy: -0.137 local terms energy: -123.105370 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 10.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -389.615332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.615332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.638773 (E_RNA) where: Base-Base interactions energy: -279.712 where: short stacking energy: -97.716 Base-Backbone interact. energy: 0.686 local terms energy: -113.612977 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -27.933 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -517.250970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.250970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.882591 (E_RNA) where: Base-Base interactions energy: -378.418 where: short stacking energy: -145.351 Base-Backbone interact. energy: -0.024 local terms energy: -140.440157 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -44.712 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -525.908118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.908118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.677353 (E_RNA) where: Base-Base interactions energy: -369.758 where: short stacking energy: -138.064 Base-Backbone interact. energy: -0.006 local terms energy: -157.114464 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -500.378903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.378903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.765845 (E_RNA) where: Base-Base interactions energy: -361.875 where: short stacking energy: -136.211 Base-Backbone interact. energy: -0.006 local terms energy: -139.884851 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -43.015 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: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -464.222960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.222960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.470799 (E_RNA) where: Base-Base interactions energy: -331.232 where: short stacking energy: -126.535 Base-Backbone interact. energy: 1.862 local terms energy: -138.100931 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -453.069656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.069656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.647900 (E_RNA) where: Base-Base interactions energy: -334.532 where: short stacking energy: -119.105 Base-Backbone interact. energy: -0.018 local terms energy: -122.098445 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -32.064 Dist. restrs. and SS energy: 3.578 (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: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -425.289073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.289073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.974148 (E_RNA) where: Base-Base interactions energy: -300.637 where: short stacking energy: -111.741 Base-Backbone interact. energy: -0.300 local terms energy: -128.037239 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 3.685 (S_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: 17 Temperature: 1.200000 Total energy: -431.071118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.071118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.714400 (E_RNA) where: Base-Base interactions energy: -310.360 where: short stacking energy: -114.387 Base-Backbone interact. energy: -0.688 local terms energy: -124.666570 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 4.643 (S_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: -394.285660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.285660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.022213 (E_RNA) where: Base-Base interactions energy: -294.085 where: short stacking energy: -116.306 Base-Backbone interact. energy: 1.167 local terms energy: -113.302004 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -33.976 Dist. restrs. and SS energy: 6.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.198 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -403.676950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.676950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.196157 (E_RNA) where: Base-Base interactions energy: -292.262 where: short stacking energy: -114.322 Base-Backbone interact. energy: -0.876 local terms energy: -118.058542 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 7.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -390.468819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.468819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.654613 (E_RNA) where: Base-Base interactions energy: -268.090 where: short stacking energy: -99.248 Base-Backbone interact. energy: -0.107 local terms energy: -127.456761 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -547.355045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.355045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.618191 (E_RNA) where: Base-Base interactions energy: -376.845 where: short stacking energy: -152.510 Base-Backbone interact. energy: -0.240 local terms energy: -170.533188 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -49.817 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: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -510.285518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.285518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.552519 (E_RNA) where: Base-Base interactions energy: -365.593 where: short stacking energy: -138.078 Base-Backbone interact. energy: 1.067 local terms energy: -147.027144 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -44.471 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: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -508.250474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.250474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.924841 (E_RNA) where: Base-Base interactions energy: -354.898 where: short stacking energy: -138.809 Base-Backbone interact. energy: -0.148 local terms energy: -154.878896 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -461.998529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.998529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.281553 (E_RNA) where: Base-Base interactions energy: -325.470 where: short stacking energy: -125.825 Base-Backbone interact. energy: 1.627 local terms energy: -140.439022 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -461.006922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.006922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.727629 (E_RNA) where: Base-Base interactions energy: -323.991 where: short stacking energy: -121.103 Base-Backbone interact. energy: -0.047 local terms energy: -140.689077 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -433.345346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.345346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.436764 (E_RNA) where: Base-Base interactions energy: -310.294 where: short stacking energy: -108.403 Base-Backbone interact. energy: -0.073 local terms energy: -127.069781 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -407.388408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.388408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.724198 (E_RNA) where: Base-Base interactions energy: -297.018 where: short stacking energy: -114.973 Base-Backbone interact. energy: -1.930 local terms energy: -115.563210 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -33.789 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.787 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -430.874465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.874465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.680524 (E_RNA) where: Base-Base interactions energy: -310.759 where: short stacking energy: -118.284 Base-Backbone interact. energy: -0.818 local terms energy: -121.103502 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -36.581 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: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -421.174924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.174924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.544693 (E_RNA) where: Base-Base interactions energy: -299.744 where: short stacking energy: -104.527 Base-Backbone interact. energy: 1.892 local terms energy: -125.691908 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 2.370 (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: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -397.315746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.315746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.418364 (E_RNA) where: Base-Base interactions energy: -305.792 where: short stacking energy: -124.495 Base-Backbone interact. energy: -0.133 local terms energy: -96.492665 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -32.336 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -549.733199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.733199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.020390 (E_RNA) where: Base-Base interactions energy: -389.118 where: short stacking energy: -149.317 Base-Backbone interact. energy: -0.002 local terms energy: -160.901178 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -508.798596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.798596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.653108 (E_RNA) where: Base-Base interactions energy: -365.864 where: short stacking energy: -128.715 Base-Backbone interact. energy: -0.033 local terms energy: -144.489529 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -44.103 Dist. restrs. and SS energy: 0.855 (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: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -498.185900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.185900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.573276 (E_RNA) where: Base-Base interactions energy: -354.589 where: short stacking energy: -139.172 Base-Backbone interact. energy: -0.314 local terms energy: -147.670513 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 4.387 (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: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -471.592299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.592299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.275074 (E_RNA) where: Base-Base interactions energy: -335.938 where: short stacking energy: -125.065 Base-Backbone interact. energy: -1.250 local terms energy: -139.086841 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 4.683 (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: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -458.663195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.663195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.803121 (E_RNA) where: Base-Base interactions energy: -323.042 where: short stacking energy: -116.485 Base-Backbone interact. energy: -1.043 local terms energy: -139.717418 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -28.582 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -424.328958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.328958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.660173 (E_RNA) where: Base-Base interactions energy: -301.038 where: short stacking energy: -115.096 Base-Backbone interact. energy: 1.075 local terms energy: -128.696473 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -34.040 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -440.422508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.422508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.672572 (E_RNA) where: Base-Base interactions energy: -310.629 where: short stacking energy: -114.478 Base-Backbone interact. energy: -0.322 local terms energy: -131.721900 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -407.312492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.312492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.705320 (E_RNA) where: Base-Base interactions energy: -294.568 where: short stacking energy: -112.536 Base-Backbone interact. energy: 0.679 local terms energy: -118.816344 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -428.164423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.164423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.175058 (E_RNA) where: Base-Base interactions energy: -301.407 where: short stacking energy: -113.790 Base-Backbone interact. energy: -1.289 local terms energy: -129.478843 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -391.598586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.598586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.346959 (E_RNA) where: Base-Base interactions energy: -285.199 where: short stacking energy: -109.635 Base-Backbone interact. energy: -0.220 local terms energy: -120.928130 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 14.748 (S_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: 20 Temperature: 0.900000 Total energy: -552.407344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.407344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.628723 (E_RNA) where: Base-Base interactions energy: -393.111 where: short stacking energy: -159.591 Base-Backbone interact. energy: 0.077 local terms energy: -159.788963 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -508.756995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.756995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.621768 (E_RNA) where: Base-Base interactions energy: -364.520 where: short stacking energy: -137.537 Base-Backbone interact. energy: 1.433 local terms energy: -146.534584 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -514.339751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.339751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.391909 (E_RNA) where: Base-Base interactions energy: -358.421 where: short stacking energy: -121.226 Base-Backbone interact. energy: -0.499 local terms energy: -156.472600 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -473.951402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.951402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.195866 (E_RNA) where: Base-Base interactions energy: -339.772 where: short stacking energy: -128.564 Base-Backbone interact. energy: -0.046 local terms energy: -138.377450 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -39.030 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: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -435.556695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.556695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.837566 (E_RNA) where: Base-Base interactions energy: -306.984 where: short stacking energy: -115.511 Base-Backbone interact. energy: -0.529 local terms energy: -133.778523 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -31.406 Dist. restrs. and SS energy: 5.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -449.415059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.415059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.815650 (E_RNA) where: Base-Base interactions energy: -317.074 where: short stacking energy: -115.310 Base-Backbone interact. energy: 0.007 local terms energy: -135.748442 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -414.986845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.986845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.088153 (E_RNA) where: Base-Base interactions energy: -288.272 where: short stacking energy: -110.429 Base-Backbone interact. energy: -0.127 local terms energy: -130.689137 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -30.134 Dist. restrs. and SS energy: 4.101 (S_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: 20 Temperature: 1.250000 Total energy: -430.052145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.052145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.728704 (E_RNA) where: Base-Base interactions energy: -308.760 where: short stacking energy: -124.672 Base-Backbone interact. energy: -0.218 local terms energy: -124.750904 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -404.084577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.084577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.401276 (E_RNA) where: Base-Base interactions energy: -291.548 where: short stacking energy: -102.992 Base-Backbone interact. energy: -0.050 local terms energy: -116.803154 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -32.886 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -403.441905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.441905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.928159 (E_RNA) where: Base-Base interactions energy: -285.462 where: short stacking energy: -109.722 Base-Backbone interact. energy: -0.288 local terms energy: -123.224251 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -32.376 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -556.284687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.284687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.694331 (E_RNA) where: Base-Base interactions energy: -400.898 where: short stacking energy: -154.653 Base-Backbone interact. energy: -0.047 local terms energy: -155.749032 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -507.940336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.940336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.838335 (E_RNA) where: Base-Base interactions energy: -360.848 where: short stacking energy: -125.629 Base-Backbone interact. energy: -0.124 local terms energy: -147.866980 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -45.649 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: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -502.005655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.005655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.908122 (E_RNA) where: Base-Base interactions energy: -371.723 where: short stacking energy: -135.034 Base-Backbone interact. energy: -0.051 local terms energy: -131.133412 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -468.896316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.896316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.989037 (E_RNA) where: Base-Base interactions energy: -339.917 where: short stacking energy: -117.553 Base-Backbone interact. energy: -0.003 local terms energy: -134.069498 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 5.093 (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: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -421.569693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.569693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.268727 (E_RNA) where: Base-Base interactions energy: -295.311 where: short stacking energy: -113.174 Base-Backbone interact. energy: -1.009 local terms energy: -134.768601 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.820 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -439.408963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.408963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.560140 (E_RNA) where: Base-Base interactions energy: -303.526 where: short stacking energy: -115.800 Base-Backbone interact. energy: -0.031 local terms energy: -139.003047 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -35.375 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -463.622623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.622623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.211715 (E_RNA) where: Base-Base interactions energy: -330.219 where: short stacking energy: -121.300 Base-Backbone interact. energy: 1.641 local terms energy: -135.633638 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -34.298 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -432.045961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.045961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.369321 (E_RNA) where: Base-Base interactions energy: -312.718 where: short stacking energy: -108.025 Base-Backbone interact. energy: -0.025 local terms energy: -122.626259 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -405.008490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.008490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.986237 (E_RNA) where: Base-Base interactions energy: -288.981 where: short stacking energy: -107.608 Base-Backbone interact. energy: -0.002 local terms energy: -122.003759 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 5.978 (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: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -397.594009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.594009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.442811 (E_RNA) where: Base-Base interactions energy: -289.430 where: short stacking energy: -105.087 Base-Backbone interact. energy: -0.128 local terms energy: -112.514794 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -546.885601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.885601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.109506 (E_RNA) where: Base-Base interactions energy: -385.216 where: short stacking energy: -153.785 Base-Backbone interact. energy: -0.027 local terms energy: -162.006860 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.224 (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: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -512.083766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.083766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.970016 (E_RNA) where: Base-Base interactions energy: -357.748 where: short stacking energy: -135.196 Base-Backbone interact. energy: -0.179 local terms energy: -157.042982 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -479.673469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.673469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.769061 (E_RNA) where: Base-Base interactions energy: -350.813 where: short stacking energy: -139.798 Base-Backbone interact. energy: -0.061 local terms energy: -131.895275 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -496.800152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.800152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.873937 (E_RNA) where: Base-Base interactions energy: -364.012 where: short stacking energy: -135.010 Base-Backbone interact. energy: -0.047 local terms energy: -135.024300 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -455.744612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.744612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.716046 (E_RNA) where: Base-Base interactions energy: -327.295 where: short stacking energy: -122.611 Base-Backbone interact. energy: 2.116 local terms energy: -134.536914 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 3.971 (S_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: 22 Temperature: 1.150000 Total energy: -413.402599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.402599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.662736 (E_RNA) where: Base-Base interactions energy: -284.045 where: short stacking energy: -107.700 Base-Backbone interact. energy: -0.688 local terms energy: -134.746808 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -443.162097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.162097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.041548 (E_RNA) where: Base-Base interactions energy: -323.554 where: short stacking energy: -120.968 Base-Backbone interact. energy: 2.733 local terms energy: -126.221008 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -33.994 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: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -446.509290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.509290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.373165 (E_RNA) where: Base-Base interactions energy: -323.376 where: short stacking energy: -120.414 Base-Backbone interact. energy: 1.583 local terms energy: -126.580123 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -405.591095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.591095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.486132 (E_RNA) where: Base-Base interactions energy: -287.374 where: short stacking energy: -108.058 Base-Backbone interact. energy: 0.250 local terms energy: -125.959776 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -33.300 Dist. restrs. and SS energy: 6.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -419.187600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.187600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.376462 (E_RNA) where: Base-Base interactions energy: -307.708 where: short stacking energy: -101.499 Base-Backbone interact. energy: -0.045 local terms energy: -115.622991 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -30.342 Dist. restrs. and SS energy: 4.189 (S_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: -537.461627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.461627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.141122 (E_RNA) where: Base-Base interactions energy: -382.909 where: short stacking energy: -152.812 Base-Backbone interact. energy: -0.032 local terms energy: -155.200803 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -502.661843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.661843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.921475 (E_RNA) where: Base-Base interactions energy: -359.901 where: short stacking energy: -130.536 Base-Backbone interact. energy: -0.086 local terms energy: -145.079210 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -490.972337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.972337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.001025 (E_RNA) where: Base-Base interactions energy: -352.530 where: short stacking energy: -141.259 Base-Backbone interact. energy: -0.676 local terms energy: -142.795424 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 5.029 (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: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -496.895468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.895468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.961246 (E_RNA) where: Base-Base interactions energy: -356.382 where: short stacking energy: -135.748 Base-Backbone interact. energy: 1.049 local terms energy: -142.628640 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -455.654078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.654078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.432050 (E_RNA) where: Base-Base interactions energy: -321.784 where: short stacking energy: -126.961 Base-Backbone interact. energy: -1.070 local terms energy: -137.578934 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 4.778 (S_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: 23 Temperature: 1.150000 Total energy: -432.199016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.199016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.199642 (E_RNA) where: Base-Base interactions energy: -301.509 where: short stacking energy: -117.154 Base-Backbone interact. energy: 0.098 local terms energy: -138.906691 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 7.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -445.313334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.313334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.515660 (E_RNA) where: Base-Base interactions energy: -317.060 where: short stacking energy: -114.367 Base-Backbone interact. energy: -0.038 local terms energy: -129.417962 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -33.086 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: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -444.966792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.966792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.891235 (E_RNA) where: Base-Base interactions energy: -316.241 where: short stacking energy: -114.887 Base-Backbone interact. energy: -0.397 local terms energy: -130.253292 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -33.280 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -411.265364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.265364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.133757 (E_RNA) where: Base-Base interactions energy: -296.911 where: short stacking energy: -122.073 Base-Backbone interact. energy: -0.208 local terms energy: -118.014006 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -42.459 Dist. restrs. and SS energy: 3.868 (S_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: 23 Temperature: 1.350000 Total energy: -432.075468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.075468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.249585 (E_RNA) where: Base-Base interactions energy: -305.740 where: short stacking energy: -120.026 Base-Backbone interact. energy: -0.013 local terms energy: -132.148351 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -548.061566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.061566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.353306 (E_RNA) where: Base-Base interactions energy: -388.320 where: short stacking energy: -155.692 Base-Backbone interact. energy: -1.194 local terms energy: -158.838959 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -47.666 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: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -510.871450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.871450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.704003 (E_RNA) where: Base-Base interactions energy: -365.449 where: short stacking energy: -144.898 Base-Backbone interact. energy: 0.272 local terms energy: -147.526554 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -44.717 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: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -485.276769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.276769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.290496 (E_RNA) where: Base-Base interactions energy: -351.352 where: short stacking energy: -132.479 Base-Backbone interact. energy: -0.119 local terms energy: -138.819248 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -493.872836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.872836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.841629 (E_RNA) where: Base-Base interactions energy: -350.376 where: short stacking energy: -138.398 Base-Backbone interact. energy: -0.227 local terms energy: -144.238930 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -42.932 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: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -453.400819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.400819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.238232 (E_RNA) where: Base-Base interactions energy: -320.311 where: short stacking energy: -122.464 Base-Backbone interact. energy: -0.139 local terms energy: -133.787997 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -433.949953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.949953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.951104 (E_RNA) where: Base-Base interactions energy: -301.355 where: short stacking energy: -111.772 Base-Backbone interact. energy: -1.449 local terms energy: -138.656889 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 7.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -432.679330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.679330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.284328 (E_RNA) where: Base-Base interactions energy: -313.894 where: short stacking energy: -119.509 Base-Backbone interact. energy: 0.955 local terms energy: -122.345727 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -31.795 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: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -429.844410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.844410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.252043 (E_RNA) where: Base-Base interactions energy: -308.786 where: short stacking energy: -117.890 Base-Backbone interact. energy: -0.630 local terms energy: -122.836097 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -30.556 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -457.109788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.109788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.066893 (E_RNA) where: Base-Base interactions energy: -329.377 where: short stacking energy: -121.627 Base-Backbone interact. energy: -0.293 local terms energy: -131.397635 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -400.309686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.309686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.728204 (E_RNA) where: Base-Base interactions energy: -288.017 where: short stacking energy: -114.243 Base-Backbone interact. energy: 1.534 local terms energy: -125.244961 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -34.361 Dist. restrs. and SS energy: 11.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -551.970890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.970890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.054574 (E_RNA) where: Base-Base interactions energy: -384.111 where: short stacking energy: -153.916 Base-Backbone interact. energy: -0.000 local terms energy: -167.943121 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -485.388121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.388121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.633296 (E_RNA) where: Base-Base interactions energy: -355.482 where: short stacking energy: -137.241 Base-Backbone interact. energy: -0.005 local terms energy: -134.146841 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -500.259213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.259213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.225692 (E_RNA) where: Base-Base interactions energy: -363.709 where: short stacking energy: -135.876 Base-Backbone interact. energy: -0.066 local terms energy: -138.450825 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -500.105002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.105002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.584673 (E_RNA) where: Base-Base interactions energy: -359.694 where: short stacking energy: -132.540 Base-Backbone interact. energy: -0.023 local terms energy: -140.868088 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -41.830 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: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -450.624716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.624716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.533448 (E_RNA) where: Base-Base interactions energy: -323.017 where: short stacking energy: -116.484 Base-Backbone interact. energy: 2.046 local terms energy: -130.562471 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -32.551 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -451.690764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.690764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.782035 (E_RNA) where: Base-Base interactions energy: -330.658 where: short stacking energy: -115.846 Base-Backbone interact. energy: -1.394 local terms energy: -129.729800 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 10.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -406.138095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.138095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.706995 (E_RNA) where: Base-Base interactions energy: -285.496 where: short stacking energy: -110.385 Base-Backbone interact. energy: -0.386 local terms energy: -126.906517 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 6.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -471.127929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.127929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.728339 (E_RNA) where: Base-Base interactions energy: -334.317 where: short stacking energy: -124.033 Base-Backbone interact. energy: -0.188 local terms energy: -138.223355 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -440.619217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.619217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.551246 (E_RNA) where: Base-Base interactions energy: -309.545 where: short stacking energy: -114.242 Base-Backbone interact. energy: -0.169 local terms energy: -134.836953 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -34.303 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: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -369.732642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.732642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.371126 (E_RNA) where: Base-Base interactions energy: -266.271 where: short stacking energy: -96.202 Base-Backbone interact. energy: -0.903 local terms energy: -111.197262 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -25.445 Dist. restrs. and SS energy: 8.638 (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: 26 Temperature: 0.900000 Total energy: -551.022275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.022275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.532315 (E_RNA) where: Base-Base interactions energy: -388.059 where: short stacking energy: -154.740 Base-Backbone interact. energy: -0.007 local terms energy: -163.466522 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -52.891 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -487.115221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.115221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.062774 (E_RNA) where: Base-Base interactions energy: -340.603 where: short stacking energy: -123.599 Base-Backbone interact. energy: -0.136 local terms energy: -149.324434 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -538.350183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.350183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.793600 (E_RNA) where: Base-Base interactions energy: -386.431 where: short stacking energy: -136.836 Base-Backbone interact. energy: -0.063 local terms energy: -154.300122 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -43.943 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -493.797321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.797321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.368422 (E_RNA) where: Base-Base interactions energy: -346.570 where: short stacking energy: -131.396 Base-Backbone interact. energy: -0.125 local terms energy: -149.673682 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: 2.571 (S_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: 26 Temperature: 1.100000 Total energy: -456.936508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.936508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.558043 (E_RNA) where: Base-Base interactions energy: -322.534 where: short stacking energy: -117.366 Base-Backbone interact. energy: -0.316 local terms energy: -136.708432 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -443.881276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.881276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.072311 (E_RNA) where: Base-Base interactions energy: -308.867 where: short stacking energy: -118.906 Base-Backbone interact. energy: 1.119 local terms energy: -139.324046 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 3.191 (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: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -466.031564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.031564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.534676 (E_RNA) where: Base-Base interactions energy: -337.888 where: short stacking energy: -120.750 Base-Backbone interact. energy: -0.039 local terms energy: -131.608182 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -414.860684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.860684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.025725 (E_RNA) where: Base-Base interactions energy: -290.731 where: short stacking energy: -103.239 Base-Backbone interact. energy: 0.645 local terms energy: -125.939699 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -33.672 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -417.143314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.143314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.291083 (E_RNA) where: Base-Base interactions energy: -294.703 where: short stacking energy: -114.121 Base-Backbone interact. energy: -0.596 local terms energy: -125.992338 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -370.990207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.990207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.061917 (E_RNA) where: Base-Base interactions energy: -257.880 where: short stacking energy: -103.933 Base-Backbone interact. energy: 1.402 local terms energy: -123.583919 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -33.994 Dist. restrs. and SS energy: 9.072 (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: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -551.010121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.010121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.242102 (E_RNA) where: Base-Base interactions energy: -385.830 where: short stacking energy: -153.053 Base-Backbone interact. energy: -0.001 local terms energy: -165.410429 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -50.480 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: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -527.118322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.118322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.309488 (E_RNA) where: Base-Base interactions energy: -381.587 where: short stacking energy: -137.876 Base-Backbone interact. energy: 0.394 local terms energy: -146.116362 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -43.095 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: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -491.723622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.723622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.913157 (E_RNA) where: Base-Base interactions energy: -350.725 where: short stacking energy: -138.791 Base-Backbone interact. energy: -0.113 local terms energy: -144.404310 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -503.309435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.309435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.944204 (E_RNA) where: Base-Base interactions energy: -357.032 where: short stacking energy: -131.244 Base-Backbone interact. energy: -0.162 local terms energy: -146.750041 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -42.660 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -463.743329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.743329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.853352 (E_RNA) where: Base-Base interactions energy: -327.658 where: short stacking energy: -122.572 Base-Backbone interact. energy: 2.158 local terms energy: -140.352563 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -32.594 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -489.307462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.307462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.062797 (E_RNA) where: Base-Base interactions energy: -343.647 where: short stacking energy: -132.272 Base-Backbone interact. energy: -0.154 local terms energy: -147.882148 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -43.352 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -432.238135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.238135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.147799 (E_RNA) where: Base-Base interactions energy: -301.875 where: short stacking energy: -115.338 Base-Backbone interact. energy: 0.289 local terms energy: -132.561910 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -30.335 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: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -423.089446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.089446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.927852 (E_RNA) where: Base-Base interactions energy: -305.266 where: short stacking energy: -112.196 Base-Backbone interact. energy: -0.331 local terms energy: -118.330967 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -30.964 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -402.516815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.516815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.035075 (E_RNA) where: Base-Base interactions energy: -270.404 where: short stacking energy: -106.557 Base-Backbone interact. energy: 0.426 local terms energy: -143.057127 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 10.518 (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: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -398.190638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.190638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.948345 (E_RNA) where: Base-Base interactions energy: -286.334 where: short stacking energy: -105.430 Base-Backbone interact. energy: -0.077 local terms energy: -114.536634 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -557.802321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.802321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.948258 (E_RNA) where: Base-Base interactions energy: -389.954 where: short stacking energy: -149.523 Base-Backbone interact. energy: -0.172 local terms energy: -167.822112 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -532.360529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.360529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.635285 (E_RNA) where: Base-Base interactions energy: -378.574 where: short stacking energy: -145.447 Base-Backbone interact. energy: -0.131 local terms energy: -153.930117 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -523.273477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.273477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.077648 (E_RNA) where: Base-Base interactions energy: -371.423 where: short stacking energy: -137.146 Base-Backbone interact. energy: -0.120 local terms energy: -152.534250 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -44.994 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: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -487.505417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.505417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.112657 (E_RNA) where: Base-Base interactions energy: -350.245 where: short stacking energy: -138.533 Base-Backbone interact. energy: -0.118 local terms energy: -139.749777 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -44.136 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -497.100828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.100828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.185009 (E_RNA) where: Base-Base interactions energy: -346.834 where: short stacking energy: -130.584 Base-Backbone interact. energy: -0.051 local terms energy: -151.299938 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -42.415 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: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -469.482532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.482532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.676677 (E_RNA) where: Base-Base interactions energy: -341.851 where: short stacking energy: -125.829 Base-Backbone interact. energy: -0.017 local terms energy: -129.808309 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -40.245 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -436.227093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.227093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.971174 (E_RNA) where: Base-Base interactions energy: -301.317 where: short stacking energy: -104.918 Base-Backbone interact. energy: 0.200 local terms energy: -137.854881 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -33.633 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -417.500760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.500760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.748357 (E_RNA) where: Base-Base interactions energy: -310.504 where: short stacking energy: -113.003 Base-Backbone interact. energy: -0.261 local terms energy: -111.983340 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -31.576 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -423.233766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.233766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.826360 (E_RNA) where: Base-Base interactions energy: -294.430 where: short stacking energy: -113.834 Base-Backbone interact. energy: -0.629 local terms energy: -134.767200 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 6.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -371.377029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.377029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.815635 (E_RNA) where: Base-Base interactions energy: -275.403 where: short stacking energy: -100.643 Base-Backbone interact. energy: 1.782 local terms energy: -107.195374 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 9.439 (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: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -552.115643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.115643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.303832 (E_RNA) where: Base-Base interactions energy: -387.016 where: short stacking energy: -154.765 Base-Backbone interact. energy: -0.001 local terms energy: -165.287043 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -50.235 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: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -532.983905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.983905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.677471 (E_RNA) where: Base-Base interactions energy: -384.049 where: short stacking energy: -148.335 Base-Backbone interact. energy: -0.238 local terms energy: -149.390699 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -47.899 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: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -510.133215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.133215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.988896 (E_RNA) where: Base-Base interactions energy: -363.468 where: short stacking energy: -133.143 Base-Backbone interact. energy: -0.164 local terms energy: -148.676316 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -44.822 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -486.763489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.763489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.600681 (E_RNA) where: Base-Base interactions energy: -350.705 where: short stacking energy: -131.735 Base-Backbone interact. energy: -0.355 local terms energy: -136.540269 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -507.705792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.705792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.923046 (E_RNA) where: Base-Base interactions energy: -360.668 where: short stacking energy: -136.736 Base-Backbone interact. energy: -0.481 local terms energy: -148.023739 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -465.344913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.344913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.343923 (E_RNA) where: Base-Base interactions energy: -326.592 where: short stacking energy: -119.617 Base-Backbone interact. energy: -0.154 local terms energy: -139.597720 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -35.256 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: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -452.868384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.868384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.516277 (E_RNA) where: Base-Base interactions energy: -336.140 where: short stacking energy: -123.770 Base-Backbone interact. energy: -0.109 local terms energy: -119.267831 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -412.080101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.080101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.231738 (E_RNA) where: Base-Base interactions energy: -305.761 where: short stacking energy: -112.793 Base-Backbone interact. energy: -0.210 local terms energy: -108.376667 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -432.084155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.084155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.240010 (E_RNA) where: Base-Base interactions energy: -300.041 where: short stacking energy: -108.694 Base-Backbone interact. energy: -0.290 local terms energy: -132.909122 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -34.480 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: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -373.594607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.594607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.118400 (E_RNA) where: Base-Base interactions energy: -267.843 where: short stacking energy: -105.218 Base-Backbone interact. energy: -0.547 local terms energy: -111.728463 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -543.922678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.922678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.177836 (E_RNA) where: Base-Base interactions energy: -382.223 where: short stacking energy: -154.032 Base-Backbone interact. energy: -0.003 local terms energy: -161.952554 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -520.475250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.475250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.972740 (E_RNA) where: Base-Base interactions energy: -365.486 where: short stacking energy: -132.916 Base-Backbone interact. energy: -0.017 local terms energy: -156.374958 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -515.255932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.255932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.033304 (E_RNA) where: Base-Base interactions energy: -361.898 where: short stacking energy: -132.803 Base-Backbone interact. energy: -0.005 local terms energy: -154.130306 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -44.876 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: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -498.685592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.685592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.663819 (E_RNA) where: Base-Base interactions energy: -347.226 where: short stacking energy: -136.412 Base-Backbone interact. energy: -0.094 local terms energy: -152.344145 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -522.089994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.089994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.676597 (E_RNA) where: Base-Base interactions energy: -376.485 where: short stacking energy: -151.990 Base-Backbone interact. energy: -0.001 local terms energy: -146.190861 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -464.693813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.693813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.283793 (E_RNA) where: Base-Base interactions energy: -341.140 where: short stacking energy: -116.851 Base-Backbone interact. energy: 3.578 local terms energy: -130.721920 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -420.765192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.765192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.554588 (E_RNA) where: Base-Base interactions energy: -301.404 where: short stacking energy: -110.092 Base-Backbone interact. energy: 0.251 local terms energy: -122.716329 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -458.769861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.769861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.017967 (E_RNA) where: Base-Base interactions energy: -343.588 where: short stacking energy: -128.415 Base-Backbone interact. energy: -0.030 local terms energy: -118.400105 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -437.933094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.933094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.194975 (E_RNA) where: Base-Base interactions energy: -321.061 where: short stacking energy: -125.362 Base-Backbone interact. energy: -0.299 local terms energy: -118.834285 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -39.357 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: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -357.455760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.455760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.191277 (E_RNA) where: Base-Base interactions energy: -249.418 where: short stacking energy: -92.114 Base-Backbone interact. energy: -1.395 local terms energy: -109.378642 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -34.457 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -545.353940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.353940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.520302 (E_RNA) where: Base-Base interactions energy: -384.656 where: short stacking energy: -150.589 Base-Backbone interact. energy: -0.179 local terms energy: -160.685095 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -47.027 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: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -522.349700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.349700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.160347 (E_RNA) where: Base-Base interactions energy: -362.871 where: short stacking energy: -145.209 Base-Backbone interact. energy: -0.206 local terms energy: -161.207313 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: 0.811 (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: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -516.013532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.013532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.352400 (E_RNA) where: Base-Base interactions energy: -362.077 where: short stacking energy: -143.028 Base-Backbone interact. energy: -0.017 local terms energy: -154.258497 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -43.253 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -515.863678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.863678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.217573 (E_RNA) where: Base-Base interactions energy: -367.578 where: short stacking energy: -144.624 Base-Backbone interact. energy: -0.285 local terms energy: -148.355248 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -42.685 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: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -489.064319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.064319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.386106 (E_RNA) where: Base-Base interactions energy: -352.086 where: short stacking energy: -135.342 Base-Backbone interact. energy: 0.085 local terms energy: -138.385196 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -451.263041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.263041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.459152 (E_RNA) where: Base-Base interactions energy: -315.138 where: short stacking energy: -119.833 Base-Backbone interact. energy: -0.037 local terms energy: -138.284420 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -34.084 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -445.702377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.702377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.335622 (E_RNA) where: Base-Base interactions energy: -323.490 where: short stacking energy: -124.327 Base-Backbone interact. energy: 0.806 local terms energy: -123.651339 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -32.218 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: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -460.987615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.987615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.938268 (E_RNA) where: Base-Base interactions energy: -327.829 where: short stacking energy: -129.663 Base-Backbone interact. energy: -0.989 local terms energy: -133.119871 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -41.705 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: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -435.054961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.054961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.161179 (E_RNA) where: Base-Base interactions energy: -320.613 where: short stacking energy: -125.720 Base-Backbone interact. energy: -0.066 local terms energy: -118.481823 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -393.328032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.328032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.391262 (E_RNA) where: Base-Base interactions energy: -285.500 where: short stacking energy: -103.628 Base-Backbone interact. energy: -0.371 local terms energy: -109.520694 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -547.627070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.627070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.730112 (E_RNA) where: Base-Base interactions energy: -367.992 where: short stacking energy: -144.431 Base-Backbone interact. energy: -0.001 local terms energy: -179.737543 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -542.750558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.750558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.933355 (E_RNA) where: Base-Base interactions energy: -379.538 where: short stacking energy: -144.696 Base-Backbone interact. energy: 1.269 local terms energy: -164.974152 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -530.769386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.769386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.951145 (E_RNA) where: Base-Base interactions energy: -368.009 where: short stacking energy: -145.108 Base-Backbone interact. energy: -0.004 local terms energy: -162.937832 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -47.654 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: 32 Temperature: 1.050000 Total energy: -523.851620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.851620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.256633 (E_RNA) where: Base-Base interactions energy: -364.215 where: short stacking energy: -138.915 Base-Backbone interact. energy: 0.029 local terms energy: -160.071137 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -515.047491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.047491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.366323 (E_RNA) where: Base-Base interactions energy: -355.109 where: short stacking energy: -137.776 Base-Backbone interact. energy: -0.042 local terms energy: -160.214611 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -427.977954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.977954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.388368 (E_RNA) where: Base-Base interactions energy: -307.623 where: short stacking energy: -119.623 Base-Backbone interact. energy: 1.732 local terms energy: -126.497205 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -30.989 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -463.801774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.801774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.978954 (E_RNA) where: Base-Base interactions energy: -332.950 where: short stacking energy: -122.915 Base-Backbone interact. energy: -0.479 local terms energy: -134.100480 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.550 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -444.093884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.093884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.511319 (E_RNA) where: Base-Base interactions energy: -328.736 where: short stacking energy: -129.483 Base-Backbone interact. energy: -0.723 local terms energy: -116.052195 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -34.740 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -451.243091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.243091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.001811 (E_RNA) where: Base-Base interactions energy: -335.887 where: short stacking energy: -120.317 Base-Backbone interact. energy: -0.443 local terms energy: -119.671447 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 4.759 (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: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -380.155471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.155471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.987667 (E_RNA) where: Base-Base interactions energy: -269.149 where: short stacking energy: -107.257 Base-Backbone interact. energy: -0.335 local terms energy: -120.504136 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 9.832 (S_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: 33 Temperature: 0.900000 Total energy: -550.266317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.266317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.342827 (E_RNA) where: Base-Base interactions energy: -392.692 where: short stacking energy: -152.942 Base-Backbone interact. energy: -0.241 local terms energy: -157.410209 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -543.813676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.813676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.849540 (E_RNA) where: Base-Base interactions energy: -382.747 where: short stacking energy: -144.399 Base-Backbone interact. energy: -0.001 local terms energy: -161.101488 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -534.250571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.250571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.976493 (E_RNA) where: Base-Base interactions energy: -380.967 where: short stacking energy: -150.105 Base-Backbone interact. energy: -0.048 local terms energy: -153.961042 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -517.881525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.881525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.418484 (E_RNA) where: Base-Base interactions energy: -374.789 where: short stacking energy: -148.585 Base-Backbone interact. energy: -0.004 local terms energy: -143.625397 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -48.606 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: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -531.533599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.533599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.582358 (E_RNA) where: Base-Base interactions energy: -375.741 where: short stacking energy: -149.376 Base-Backbone interact. energy: -0.007 local terms energy: -155.834206 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -47.132 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: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -474.026171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.026171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.385209 (E_RNA) where: Base-Base interactions energy: -340.734 where: short stacking energy: -126.092 Base-Backbone interact. energy: -0.883 local terms energy: -134.046456 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -435.514517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.514517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.353135 (E_RNA) where: Base-Base interactions energy: -308.041 where: short stacking energy: -117.880 Base-Backbone interact. energy: 1.402 local terms energy: -132.714328 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -31.411 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -448.841959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.841959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.248844 (E_RNA) where: Base-Base interactions energy: -333.046 where: short stacking energy: -114.813 Base-Backbone interact. energy: 4.592 local terms energy: -121.795244 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -34.324 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -468.832485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.832485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.590908 (E_RNA) where: Base-Base interactions energy: -328.842 where: short stacking energy: -128.786 Base-Backbone interact. energy: -0.550 local terms energy: -140.198948 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -350.968852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.968852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.618768 (E_RNA) where: Base-Base interactions energy: -251.164 where: short stacking energy: -93.157 Base-Backbone interact. energy: -0.451 local terms energy: -114.003597 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: 14.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -549.832886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.832886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.968911 (E_RNA) where: Base-Base interactions energy: -392.031 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.011 local terms energy: -157.927476 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -50.124 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: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -546.816454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.816454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.119591 (E_RNA) where: Base-Base interactions energy: -381.541 where: short stacking energy: -151.998 Base-Backbone interact. energy: 0.025 local terms energy: -165.605707 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -529.306197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.306197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.813648 (E_RNA) where: Base-Base interactions energy: -369.868 where: short stacking energy: -146.727 Base-Backbone interact. energy: -0.054 local terms energy: -159.891573 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -48.497 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: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -523.559548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.559548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.100601 (E_RNA) where: Base-Base interactions energy: -374.950 where: short stacking energy: -146.646 Base-Backbone interact. energy: -0.289 local terms energy: -149.140189 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -513.968931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.968931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.731530 (E_RNA) where: Base-Base interactions energy: -352.573 where: short stacking energy: -136.441 Base-Backbone interact. energy: -0.188 local terms energy: -161.970283 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -45.869 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: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -463.068238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.068238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.699640 (E_RNA) where: Base-Base interactions energy: -333.081 where: short stacking energy: -126.551 Base-Backbone interact. energy: -0.428 local terms energy: -130.202380 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -448.246672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.246672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.739935 (E_RNA) where: Base-Base interactions energy: -319.172 where: short stacking energy: -117.344 Base-Backbone interact. energy: 5.003 local terms energy: -136.570464 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -424.934092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.934092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.604105 (E_RNA) where: Base-Base interactions energy: -306.887 where: short stacking energy: -110.352 Base-Backbone interact. energy: -0.493 local terms energy: -125.224138 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -33.302 Dist. restrs. and SS energy: 7.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -488.544460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.544460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.773430 (E_RNA) where: Base-Base interactions energy: -361.577 where: short stacking energy: -136.630 Base-Backbone interact. energy: -0.092 local terms energy: -128.123451 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -6.399 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -371.001782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.001782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.954175 (E_RNA) where: Base-Base interactions energy: -262.106 where: short stacking energy: -95.882 Base-Backbone interact. energy: -1.097 local terms energy: -113.751689 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: 5.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -545.745763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.745763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.033864 (E_RNA) where: Base-Base interactions energy: -383.574 where: short stacking energy: -153.637 Base-Backbone interact. energy: -0.113 local terms energy: -162.346759 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -535.649905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.649905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.975802 (E_RNA) where: Base-Base interactions energy: -382.082 where: short stacking energy: -145.668 Base-Backbone interact. energy: -0.062 local terms energy: -153.831120 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -537.109513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.109513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.715473 (E_RNA) where: Base-Base interactions energy: -379.349 where: short stacking energy: -148.444 Base-Backbone interact. energy: -0.619 local terms energy: -157.747813 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -521.364818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.364818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.145057 (E_RNA) where: Base-Base interactions energy: -365.621 where: short stacking energy: -140.987 Base-Backbone interact. energy: -0.003 local terms energy: -156.521013 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -47.241 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: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -516.173196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.173196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.500887 (E_RNA) where: Base-Base interactions energy: -371.180 where: short stacking energy: -138.871 Base-Backbone interact. energy: -0.123 local terms energy: -145.198039 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -449.316863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.316863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.336381 (E_RNA) where: Base-Base interactions energy: -325.834 where: short stacking energy: -124.920 Base-Backbone interact. energy: -0.308 local terms energy: -126.194094 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -455.662478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.662478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.413538 (E_RNA) where: Base-Base interactions energy: -326.702 where: short stacking energy: -120.076 Base-Backbone interact. energy: 2.202 local terms energy: -134.583007 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -38.184 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.669 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -493.413233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.413233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.752282 (E_RNA) where: Base-Base interactions energy: -354.953 where: short stacking energy: -136.203 Base-Backbone interact. energy: -0.020 local terms energy: -139.478321 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 0.339 (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: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -415.331291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.331291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.133525 (E_RNA) where: Base-Base interactions energy: -299.507 where: short stacking energy: -115.861 Base-Backbone interact. energy: -0.264 local terms energy: -119.362798 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 3.802 (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: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -413.822030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.822030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.254111 (E_RNA) where: Base-Base interactions energy: -305.750 where: short stacking energy: -120.074 Base-Backbone interact. energy: 1.944 local terms energy: -113.448970 where: bonds (distance) C4'-P energy: -11.118 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -35.421 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -553.958263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.958263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.228004 (E_RNA) where: Base-Base interactions energy: -390.017 where: short stacking energy: -156.036 Base-Backbone interact. energy: -0.233 local terms energy: -163.978600 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -531.415302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.415302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.845212 (E_RNA) where: Base-Base interactions energy: -370.248 where: short stacking energy: -146.327 Base-Backbone interact. energy: -0.011 local terms energy: -161.586060 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -530.615402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.615402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.890784 (E_RNA) where: Base-Base interactions energy: -372.658 where: short stacking energy: -148.694 Base-Backbone interact. energy: -0.083 local terms energy: -158.149077 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -526.398842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.398842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.069901 (E_RNA) where: Base-Base interactions energy: -364.394 where: short stacking energy: -143.453 Base-Backbone interact. energy: -0.012 local terms energy: -162.664103 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -523.594418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.594418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.806154 (E_RNA) where: Base-Base interactions energy: -374.881 where: short stacking energy: -144.251 Base-Backbone interact. energy: -0.006 local terms energy: -149.741685 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -456.752238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.752238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.974559 (E_RNA) where: Base-Base interactions energy: -319.049 where: short stacking energy: -123.063 Base-Backbone interact. energy: 0.250 local terms energy: -139.175405 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -501.308797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.308797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.810724 (E_RNA) where: Base-Base interactions energy: -350.346 where: short stacking energy: -133.393 Base-Backbone interact. energy: -0.004 local terms energy: -151.537804 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -455.868863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.868863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.851435 (E_RNA) where: Base-Base interactions energy: -327.104 where: short stacking energy: -118.021 Base-Backbone interact. energy: -0.355 local terms energy: -129.392360 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -40.475 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: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -417.755310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.755310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.849850 (E_RNA) where: Base-Base interactions energy: -300.368 where: short stacking energy: -112.611 Base-Backbone interact. energy: -0.618 local terms energy: -118.863334 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -374.776979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.776979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.275747 (E_RNA) where: Base-Base interactions energy: -259.267 where: short stacking energy: -96.331 Base-Backbone interact. energy: -0.072 local terms energy: -120.936804 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -30.693 Dist. restrs. and SS energy: 5.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -550.124322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.124322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.272511 (E_RNA) where: Base-Base interactions energy: -385.786 where: short stacking energy: -155.648 Base-Backbone interact. energy: -0.483 local terms energy: -164.003547 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -51.138 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: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -536.104008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.104008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.378838 (E_RNA) where: Base-Base interactions energy: -389.378 where: short stacking energy: -153.310 Base-Backbone interact. energy: -0.281 local terms energy: -146.719403 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -50.770 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: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -535.704271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.704271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.969790 (E_RNA) where: Base-Base interactions energy: -378.928 where: short stacking energy: -149.992 Base-Backbone interact. energy: 0.563 local terms energy: -157.605540 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -523.583638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.583638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.043251 (E_RNA) where: Base-Base interactions energy: -365.033 where: short stacking energy: -140.422 Base-Backbone interact. energy: 0.205 local terms energy: -159.214814 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -515.751521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.751521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.131451 (E_RNA) where: Base-Base interactions energy: -365.144 where: short stacking energy: -139.880 Base-Backbone interact. energy: -0.009 local terms energy: -150.978378 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -47.774 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: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -517.771572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.771572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.990524 (E_RNA) where: Base-Base interactions energy: -363.215 where: short stacking energy: -140.861 Base-Backbone interact. energy: -0.001 local terms energy: -154.774611 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -454.637842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.637842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.918377 (E_RNA) where: Base-Base interactions energy: -311.645 where: short stacking energy: -113.712 Base-Backbone interact. energy: -0.499 local terms energy: -144.144973 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -468.734263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.734263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.275948 (E_RNA) where: Base-Base interactions energy: -335.956 where: short stacking energy: -119.317 Base-Backbone interact. energy: -0.156 local terms energy: -136.282980 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.119 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -429.202797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.202797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.786574 (E_RNA) where: Base-Base interactions energy: -299.190 where: short stacking energy: -110.149 Base-Backbone interact. energy: 1.481 local terms energy: -132.077653 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -35.748 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: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -340.309948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.309948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.450932 (E_RNA) where: Base-Base interactions energy: -237.447 where: short stacking energy: -99.907 Base-Backbone interact. energy: 1.273 local terms energy: -112.125433 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -30.991 Dist. restrs. and SS energy: 6.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.848 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -548.935606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.935606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.014647 (E_RNA) where: Base-Base interactions energy: -384.610 where: short stacking energy: -151.544 Base-Backbone interact. energy: -0.002 local terms energy: -164.403103 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -49.399 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: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -539.701214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.701214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.741228 (E_RNA) where: Base-Base interactions energy: -378.011 where: short stacking energy: -149.511 Base-Backbone interact. energy: -0.001 local terms energy: -162.203478 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -535.470185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.470185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.003099 (E_RNA) where: Base-Base interactions energy: -376.693 where: short stacking energy: -145.012 Base-Backbone interact. energy: -0.004 local terms energy: -159.305994 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -519.620158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.620158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.898868 (E_RNA) where: Base-Base interactions energy: -370.548 where: short stacking energy: -147.953 Base-Backbone interact. energy: -0.624 local terms energy: -148.727586 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -43.970 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: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -512.959456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.959456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.573096 (E_RNA) where: Base-Base interactions energy: -369.488 where: short stacking energy: -140.427 Base-Backbone interact. energy: -0.011 local terms energy: -144.073432 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -42.262 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: 38 Temperature: 1.150000 Total energy: -515.292645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.292645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.605818 (E_RNA) where: Base-Base interactions energy: -367.508 where: short stacking energy: -144.430 Base-Backbone interact. energy: -0.001 local terms energy: -148.233276 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -474.160724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.160724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.919408 (E_RNA) where: Base-Base interactions energy: -330.877 where: short stacking energy: -123.656 Base-Backbone interact. energy: -0.011 local terms energy: -144.031132 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -40.942 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: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -446.150887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.150887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.363057 (E_RNA) where: Base-Base interactions energy: -314.605 where: short stacking energy: -120.477 Base-Backbone interact. energy: -0.159 local terms energy: -132.751525 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -392.739347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.739347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.534461 (E_RNA) where: Base-Base interactions energy: -281.119 where: short stacking energy: -108.642 Base-Backbone interact. energy: -1.030 local terms energy: -116.384992 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -27.219 Dist. restrs. and SS energy: 5.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -425.617731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.617731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.697114 (E_RNA) where: Base-Base interactions energy: -319.076 where: short stacking energy: -117.140 Base-Backbone interact. energy: -0.681 local terms energy: -105.940040 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -549.679792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.679792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.730914 (E_RNA) where: Base-Base interactions energy: -390.734 where: short stacking energy: -157.967 Base-Backbone interact. energy: -0.005 local terms energy: -159.195523 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -549.704054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.704054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.135424 (E_RNA) where: Base-Base interactions energy: -388.832 where: short stacking energy: -156.180 Base-Backbone interact. energy: -0.001 local terms energy: -161.302633 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -51.725 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: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -534.632364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.632364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.851712 (E_RNA) where: Base-Base interactions energy: -377.376 where: short stacking energy: -143.318 Base-Backbone interact. energy: 0.124 local terms energy: -157.599917 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -47.894 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: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -522.588861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.588861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.717366 (E_RNA) where: Base-Base interactions energy: -370.920 where: short stacking energy: -143.706 Base-Backbone interact. energy: -0.001 local terms energy: -151.796503 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -522.213596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.213596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.347214 (E_RNA) where: Base-Base interactions energy: -372.852 where: short stacking energy: -151.075 Base-Backbone interact. energy: -0.001 local terms energy: -149.494414 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -45.324 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -473.844418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.844418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.716511 (E_RNA) where: Base-Base interactions energy: -339.449 where: short stacking energy: -125.723 Base-Backbone interact. energy: -0.022 local terms energy: -136.245481 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -500.703790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.703790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.650946 (E_RNA) where: Base-Base interactions energy: -349.145 where: short stacking energy: -132.689 Base-Backbone interact. energy: -0.027 local terms energy: -152.479162 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -47.357 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: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -438.274397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.274397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.844619 (E_RNA) where: Base-Base interactions energy: -300.654 where: short stacking energy: -111.694 Base-Backbone interact. energy: -1.766 local terms energy: -138.424112 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -366.720799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.720799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.702214 (E_RNA) where: Base-Base interactions energy: -269.482 where: short stacking energy: -97.755 Base-Backbone interact. energy: 0.591 local terms energy: -101.810661 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -22.172 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -431.844753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.844753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.691550 (E_RNA) where: Base-Base interactions energy: -324.595 where: short stacking energy: -127.261 Base-Backbone interact. energy: 0.045 local terms energy: -108.141226 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -543.357104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.357104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.646087 (E_RNA) where: Base-Base interactions energy: -373.620 where: short stacking energy: -145.820 Base-Backbone interact. energy: -0.030 local terms energy: -170.051158 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -539.100043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.100043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.486668 (E_RNA) where: Base-Base interactions energy: -375.426 where: short stacking energy: -150.144 Base-Backbone interact. energy: -0.003 local terms energy: -164.057710 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -51.734 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: 3, replica: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -550.449844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.449844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.527602 (E_RNA) where: Base-Base interactions energy: -388.570 where: short stacking energy: -162.525 Base-Backbone interact. energy: -0.001 local terms energy: -161.957084 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -514.600515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.600515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.093185 (E_RNA) where: Base-Base interactions energy: -369.827 where: short stacking energy: -145.566 Base-Backbone interact. energy: -0.368 local terms energy: -144.897359 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -47.386 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: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -513.296166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.296166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.619357 (E_RNA) where: Base-Base interactions energy: -369.742 where: short stacking energy: -143.016 Base-Backbone interact. energy: -0.001 local terms energy: -143.876431 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -472.874618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.874618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.140822 (E_RNA) where: Base-Base interactions energy: -345.107 where: short stacking energy: -131.320 Base-Backbone interact. energy: -0.448 local terms energy: -127.935735 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -503.509336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.509336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.804339 (E_RNA) where: Base-Base interactions energy: -364.391 where: short stacking energy: -139.761 Base-Backbone interact. energy: -0.009 local terms energy: -139.604954 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -417.968701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.968701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.570466 (E_RNA) where: Base-Base interactions energy: -301.618 where: short stacking energy: -116.361 Base-Backbone interact. energy: 1.756 local terms energy: -123.708668 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -29.038 Dist. restrs. and SS energy: 5.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -431.584486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.584486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.138031 (E_RNA) where: Base-Base interactions energy: -313.572 where: short stacking energy: -114.935 Base-Backbone interact. energy: -0.437 local terms energy: -121.128863 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -374.003398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.003398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.263586 (E_RNA) where: Base-Base interactions energy: -277.586 where: short stacking energy: -97.631 Base-Backbone interact. energy: -0.515 local terms energy: -98.207559 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -25.985 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -544.305787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.305787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.737759 (E_RNA) where: Base-Base interactions energy: -381.896 where: short stacking energy: -148.704 Base-Backbone interact. energy: -0.001 local terms energy: -162.840638 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -539.185107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.185107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.856373 (E_RNA) where: Base-Base interactions energy: -376.494 where: short stacking energy: -148.453 Base-Backbone interact. energy: -0.000 local terms energy: -163.362206 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -530.637925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.637925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.198246 (E_RNA) where: Base-Base interactions energy: -371.827 where: short stacking energy: -149.467 Base-Backbone interact. energy: -0.137 local terms energy: -159.234124 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -45.702 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: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -515.236426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.236426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.811998 (E_RNA) where: Base-Base interactions energy: -364.370 where: short stacking energy: -140.189 Base-Backbone interact. energy: -0.624 local terms energy: -150.818039 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -46.352 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: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -511.702855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.702855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.035788 (E_RNA) where: Base-Base interactions energy: -357.821 where: short stacking energy: -132.891 Base-Backbone interact. energy: -0.015 local terms energy: -154.199187 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -503.795095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.795095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.041601 (E_RNA) where: Base-Base interactions energy: -357.957 where: short stacking energy: -137.861 Base-Backbone interact. energy: -0.387 local terms energy: -145.885653 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -470.550772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.550772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.890636 (E_RNA) where: Base-Base interactions energy: -344.254 where: short stacking energy: -133.146 Base-Backbone interact. energy: -0.661 local terms energy: -127.150148 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -418.367868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.367868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.378246 (E_RNA) where: Base-Base interactions energy: -302.619 where: short stacking energy: -113.142 Base-Backbone interact. energy: -0.294 local terms energy: -120.464352 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -425.462366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.462366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.746474 (E_RNA) where: Base-Base interactions energy: -292.051 where: short stacking energy: -109.911 Base-Backbone interact. energy: 0.405 local terms energy: -135.100809 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -32.105 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: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -379.431132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.431132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.633533 (E_RNA) where: Base-Base interactions energy: -276.755 where: short stacking energy: -96.471 Base-Backbone interact. energy: -0.349 local terms energy: -105.529456 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -25.501 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: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -543.329670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.329670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.684909 (E_RNA) where: Base-Base interactions energy: -383.716 where: short stacking energy: -154.770 Base-Backbone interact. energy: -0.005 local terms energy: -161.580788 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -550.149834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.149834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.521099 (E_RNA) where: Base-Base interactions energy: -382.981 where: short stacking energy: -149.802 Base-Backbone interact. energy: -0.001 local terms energy: -167.539411 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -47.783 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: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -530.201036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.201036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.377724 (E_RNA) where: Base-Base interactions energy: -374.865 where: short stacking energy: -145.756 Base-Backbone interact. energy: -0.004 local terms energy: -155.508302 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -50.517 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: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -535.634355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.634355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.730933 (E_RNA) where: Base-Base interactions energy: -371.856 where: short stacking energy: -146.782 Base-Backbone interact. energy: 0.144 local terms energy: -164.018305 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -51.981 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: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -502.766009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.766009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.234849 (E_RNA) where: Base-Base interactions energy: -363.423 where: short stacking energy: -138.382 Base-Backbone interact. energy: -0.067 local terms energy: -142.830415 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -45.436 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.086 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -491.386153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.386153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.755545 (E_RNA) where: Base-Base interactions energy: -353.133 where: short stacking energy: -132.036 Base-Backbone interact. energy: -0.008 local terms energy: -138.614158 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -41.339 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: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -416.224553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.224553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.704253 (E_RNA) where: Base-Base interactions energy: -298.329 where: short stacking energy: -112.569 Base-Backbone interact. energy: -0.645 local terms energy: -123.284625 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -31.392 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -470.099645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.099645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.303878 (E_RNA) where: Base-Base interactions energy: -343.178 where: short stacking energy: -125.432 Base-Backbone interact. energy: -0.165 local terms energy: -127.986422 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -410.272542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.272542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.111816 (E_RNA) where: Base-Base interactions energy: -281.991 where: short stacking energy: -110.028 Base-Backbone interact. energy: -0.994 local terms energy: -133.127467 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -32.429 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -368.066020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.066020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.592610 (E_RNA) where: Base-Base interactions energy: -273.560 where: short stacking energy: -102.282 Base-Backbone interact. energy: 5.344 local terms energy: -103.954919 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -27.091 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -544.138200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.138200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.375740 (E_RNA) where: Base-Base interactions energy: -370.793 where: short stacking energy: -138.827 Base-Backbone interact. energy: -0.014 local terms energy: -173.568929 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -34.444 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -50.611 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: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -549.407732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.407732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.496811 (E_RNA) where: Base-Base interactions energy: -390.074 where: short stacking energy: -151.148 Base-Backbone interact. energy: 1.865 local terms energy: -161.287672 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -52.693 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -536.633288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.633288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.895639 (E_RNA) where: Base-Base interactions energy: -377.835 where: short stacking energy: -148.955 Base-Backbone interact. energy: -0.026 local terms energy: -159.034280 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -47.112 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: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -517.821364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.821364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.874564 (E_RNA) where: Base-Base interactions energy: -368.375 where: short stacking energy: -148.641 Base-Backbone interact. energy: -0.081 local terms energy: -151.217267 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -524.380585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.380585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.594926 (E_RNA) where: Base-Base interactions energy: -368.518 where: short stacking energy: -148.482 Base-Backbone interact. energy: -0.001 local terms energy: -156.754014 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -442.778578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.778578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.809313 (E_RNA) where: Base-Base interactions energy: -318.297 where: short stacking energy: -124.624 Base-Backbone interact. energy: -0.218 local terms energy: -127.512049 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -494.897303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.897303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.264503 (E_RNA) where: Base-Base interactions energy: -359.723 where: short stacking energy: -138.743 Base-Backbone interact. energy: -0.302 local terms energy: -135.239549 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -433.880493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.880493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.445385 (E_RNA) where: Base-Base interactions energy: -311.748 where: short stacking energy: -118.731 Base-Backbone interact. energy: -0.176 local terms energy: -125.521390 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -476.710889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.710889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.469039 (E_RNA) where: Base-Base interactions energy: -350.931 where: short stacking energy: -134.381 Base-Backbone interact. energy: -0.013 local terms energy: -126.861291 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -388.307988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.307988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.063961 (E_RNA) where: Base-Base interactions energy: -270.964 where: short stacking energy: -100.904 Base-Backbone interact. energy: -0.687 local terms energy: -122.413109 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -551.528047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.528047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.742880 (E_RNA) where: Base-Base interactions energy: -388.399 where: short stacking energy: -156.180 Base-Backbone interact. energy: 1.774 local terms energy: -165.118178 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -540.521755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.521755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.639924 (E_RNA) where: Base-Base interactions energy: -379.349 where: short stacking energy: -153.709 Base-Backbone interact. energy: -0.386 local terms energy: -163.931050 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -514.771420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.771420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.410953 (E_RNA) where: Base-Base interactions energy: -358.906 where: short stacking energy: -138.199 Base-Backbone interact. energy: 0.997 local terms energy: -158.510013 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -516.823037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.823037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.113095 (E_RNA) where: Base-Base interactions energy: -375.351 where: short stacking energy: -150.423 Base-Backbone interact. energy: -0.005 local terms energy: -141.757176 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -525.124326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.124326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.197993 (E_RNA) where: Base-Base interactions energy: -370.158 where: short stacking energy: -145.256 Base-Backbone interact. energy: -0.002 local terms energy: -155.037553 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -440.993180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.993180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.502002 (E_RNA) where: Base-Base interactions energy: -314.038 where: short stacking energy: -111.075 Base-Backbone interact. energy: -0.381 local terms energy: -131.066710 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -500.420105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.420105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.907940 (E_RNA) where: Base-Base interactions energy: -355.839 where: short stacking energy: -133.883 Base-Backbone interact. energy: -0.027 local terms energy: -145.042387 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -40.905 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: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -440.200439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.200439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.978844 (E_RNA) where: Base-Base interactions energy: -305.221 where: short stacking energy: -113.910 Base-Backbone interact. energy: 1.791 local terms energy: -140.548472 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -473.361393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.361393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.066273 (E_RNA) where: Base-Base interactions energy: -335.007 where: short stacking energy: -123.981 Base-Backbone interact. energy: 0.281 local terms energy: -141.152583 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -364.593280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.593280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.525384 (E_RNA) where: Base-Base interactions energy: -261.806 where: short stacking energy: -99.932 Base-Backbone interact. energy: -0.252 local terms energy: -106.467169 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -29.178 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: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -545.961135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.961135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.271798 (E_RNA) where: Base-Base interactions energy: -380.802 where: short stacking energy: -146.723 Base-Backbone interact. energy: -0.017 local terms energy: -165.453014 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -48.653 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: 45 Temperature: 0.950000 Total energy: -525.459317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.459317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.628611 (E_RNA) where: Base-Base interactions energy: -371.412 where: short stacking energy: -146.785 Base-Backbone interact. energy: -0.146 local terms energy: -155.692709 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -521.646622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.646622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.054745 (E_RNA) where: Base-Base interactions energy: -368.627 where: short stacking energy: -148.077 Base-Backbone interact. energy: -0.277 local terms energy: -154.624972 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.475 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -514.852553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.852553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.104898 (E_RNA) where: Base-Base interactions energy: -359.870 where: short stacking energy: -139.476 Base-Backbone interact. energy: -0.296 local terms energy: -154.938072 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -46.370 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: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -508.535793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.535793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.712683 (E_RNA) where: Base-Base interactions energy: -356.951 where: short stacking energy: -139.964 Base-Backbone interact. energy: -0.035 local terms energy: -151.727143 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -45.854 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: 45 Temperature: 1.150000 Total energy: -514.068664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.068664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.441382 (E_RNA) where: Base-Base interactions energy: -364.054 where: short stacking energy: -143.202 Base-Backbone interact. energy: -0.004 local terms energy: -150.382998 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -44.514 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: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -437.618641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.618641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.137094 (E_RNA) where: Base-Base interactions energy: -315.823 where: short stacking energy: -114.073 Base-Backbone interact. energy: -0.292 local terms energy: -123.021370 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -31.437 Dist. restrs. and SS energy: 1.518 (S_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: 45 Temperature: 1.250000 Total energy: -473.216262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.216262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.609389 (E_RNA) where: Base-Base interactions energy: -343.303 where: short stacking energy: -127.829 Base-Backbone interact. energy: -0.028 local terms energy: -131.226285 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -427.089808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.089808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.290961 (E_RNA) where: Base-Base interactions energy: -309.274 where: short stacking energy: -119.830 Base-Backbone interact. energy: -0.636 local terms energy: -118.381399 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -32.594 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: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -352.815358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.815358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.381767 (E_RNA) where: Base-Base interactions energy: -254.539 where: short stacking energy: -88.834 Base-Backbone interact. energy: 0.998 local terms energy: -106.464570 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -22.802 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -555.670872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.670872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.091405 (E_RNA) where: Base-Base interactions energy: -392.345 where: short stacking energy: -154.948 Base-Backbone interact. energy: -0.156 local terms energy: -163.590398 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -531.683424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.683424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.857106 (E_RNA) where: Base-Base interactions energy: -378.432 where: short stacking energy: -141.266 Base-Backbone interact. energy: -0.308 local terms energy: -158.766910 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.650 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -536.719374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.719374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.125008 (E_RNA) where: Base-Base interactions energy: -382.140 where: short stacking energy: -149.762 Base-Backbone interact. energy: -0.002 local terms energy: -154.983584 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -505.674440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.674440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.910562 (E_RNA) where: Base-Base interactions energy: -364.282 where: short stacking energy: -137.504 Base-Backbone interact. energy: -0.001 local terms energy: -142.226928 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -524.263176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.263176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.534398 (E_RNA) where: Base-Base interactions energy: -367.424 where: short stacking energy: -144.216 Base-Backbone interact. energy: -0.001 local terms energy: -158.277271 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -506.364925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.364925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.694837 (E_RNA) where: Base-Base interactions energy: -357.215 where: short stacking energy: -136.506 Base-Backbone interact. energy: 0.470 local terms energy: -149.949982 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -45.193 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -486.244469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.244469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.737918 (E_RNA) where: Base-Base interactions energy: -345.113 where: short stacking energy: -133.078 Base-Backbone interact. energy: 0.296 local terms energy: -142.376028 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -419.726926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.726926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.226338 (E_RNA) where: Base-Base interactions energy: -307.739 where: short stacking energy: -103.472 Base-Backbone interact. energy: -0.598 local terms energy: -114.458352 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -28.863 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.569 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -422.912047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.912047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.528193 (E_RNA) where: Base-Base interactions energy: -295.394 where: short stacking energy: -119.656 Base-Backbone interact. energy: -0.862 local terms energy: -128.271959 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -34.831 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: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -309.616743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.616743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.542989 (E_RNA) where: Base-Base interactions energy: -234.646 where: short stacking energy: -81.558 Base-Backbone interact. energy: 0.103 local terms energy: -83.829169 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -13.479 Dist. restrs. and SS energy: 7.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -549.158126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.158126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.441222 (E_RNA) where: Base-Base interactions energy: -380.115 where: short stacking energy: -150.611 Base-Backbone interact. energy: -0.001 local terms energy: -169.325602 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -555.963666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.963666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.211315 (E_RNA) where: Base-Base interactions energy: -389.215 where: short stacking energy: -150.744 Base-Backbone interact. energy: -0.005 local terms energy: -166.991485 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -51.568 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: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -523.504086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.504086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.702910 (E_RNA) where: Base-Base interactions energy: -372.207 where: short stacking energy: -142.393 Base-Backbone interact. energy: 0.218 local terms energy: -153.147793 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -520.992195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.992195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.243100 (E_RNA) where: Base-Base interactions energy: -369.955 where: short stacking energy: -141.422 Base-Backbone interact. energy: -0.015 local terms energy: -151.273074 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -49.290 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: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -504.125738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.125738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.705614 (E_RNA) where: Base-Base interactions energy: -356.496 where: short stacking energy: -139.788 Base-Backbone interact. energy: -0.339 local terms energy: -147.870603 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -45.606 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: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -500.142490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.142490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.542129 (E_RNA) where: Base-Base interactions energy: -361.033 where: short stacking energy: -143.053 Base-Backbone interact. energy: -0.099 local terms energy: -139.409339 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -493.471786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.471786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.898473 (E_RNA) where: Base-Base interactions energy: -350.763 where: short stacking energy: -131.711 Base-Backbone interact. energy: -0.012 local terms energy: -143.703085 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -44.531 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -423.207147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.207147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.842603 (E_RNA) where: Base-Base interactions energy: -303.489 where: short stacking energy: -106.628 Base-Backbone interact. energy: -0.339 local terms energy: -120.015051 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -409.286424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.286424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.763174 (E_RNA) where: Base-Base interactions energy: -301.644 where: short stacking energy: -103.554 Base-Backbone interact. energy: 2.273 local terms energy: -110.426339 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -31.974 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -355.081264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.081264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.695057 (E_RNA) where: Base-Base interactions energy: -253.494 where: short stacking energy: -104.813 Base-Backbone interact. energy: -0.914 local terms energy: -106.287156 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -26.534 Dist. restrs. and SS energy: 5.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -548.045923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.045923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.045923 (E_RNA) where: Base-Base interactions energy: -386.851 where: short stacking energy: -153.561 Base-Backbone interact. energy: -0.002 local terms energy: -161.193245 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -539.548104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.548104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.768326 (E_RNA) where: Base-Base interactions energy: -375.413 where: short stacking energy: -150.747 Base-Backbone interact. energy: -0.001 local terms energy: -165.253327 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -535.870566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.870566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.098322 (E_RNA) where: Base-Base interactions energy: -381.761 where: short stacking energy: -151.470 Base-Backbone interact. energy: -0.112 local terms energy: -154.385957 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -520.463273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.463273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.691233 (E_RNA) where: Base-Base interactions energy: -364.454 where: short stacking energy: -139.258 Base-Backbone interact. energy: -0.071 local terms energy: -157.755806 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -506.902194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.902194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.250063 (E_RNA) where: Base-Base interactions energy: -361.389 where: short stacking energy: -140.448 Base-Backbone interact. energy: -0.047 local terms energy: -145.814681 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -500.016543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.016543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.682799 (E_RNA) where: Base-Base interactions energy: -348.045 where: short stacking energy: -130.954 Base-Backbone interact. energy: -0.012 local terms energy: -152.737118 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -505.546304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.546304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.814186 (E_RNA) where: Base-Base interactions energy: -358.690 where: short stacking energy: -141.852 Base-Backbone interact. energy: -0.074 local terms energy: -147.050209 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -434.441669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.441669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.988646 (E_RNA) where: Base-Base interactions energy: -314.919 where: short stacking energy: -115.647 Base-Backbone interact. energy: -0.952 local terms energy: -119.117699 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -32.939 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: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -403.290652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.290652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.948375 (E_RNA) where: Base-Base interactions energy: -288.857 where: short stacking energy: -101.233 Base-Backbone interact. energy: -0.584 local terms energy: -117.557184 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 3.658 (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: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -365.665264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.665264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.494767 (E_RNA) where: Base-Base interactions energy: -257.657 where: short stacking energy: -103.206 Base-Backbone interact. energy: 2.974 local terms energy: -120.811791 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -28.061 Dist. restrs. and SS energy: 9.830 (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: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -547.924467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.924467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.184128 (E_RNA) where: Base-Base interactions energy: -381.743 where: short stacking energy: -147.962 Base-Backbone interact. energy: -0.291 local terms energy: -166.150225 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -540.164412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.164412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.489394 (E_RNA) where: Base-Base interactions energy: -385.632 where: short stacking energy: -151.841 Base-Backbone interact. energy: -0.007 local terms energy: -154.850322 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -48.253 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: 49 Temperature: 1.000000 Total energy: -526.343137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.343137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.783474 (E_RNA) where: Base-Base interactions energy: -373.474 where: short stacking energy: -153.693 Base-Backbone interact. energy: -0.017 local terms energy: -154.033776 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -518.178984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.178984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.445007 (E_RNA) where: Base-Base interactions energy: -354.722 where: short stacking energy: -136.094 Base-Backbone interact. energy: -0.161 local terms energy: -163.562011 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -509.832597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.832597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.158696 (E_RNA) where: Base-Base interactions energy: -362.822 where: short stacking energy: -140.395 Base-Backbone interact. energy: -0.049 local terms energy: -147.287673 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -498.794809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.794809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.192431 (E_RNA) where: Base-Base interactions energy: -362.443 where: short stacking energy: -142.486 Base-Backbone interact. energy: -0.241 local terms energy: -136.508257 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -42.035 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -487.759171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.759171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.531362 (E_RNA) where: Base-Base interactions energy: -351.899 where: short stacking energy: -127.432 Base-Backbone interact. energy: -0.722 local terms energy: -135.909556 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -421.346611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.346611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.036703 (E_RNA) where: Base-Base interactions energy: -295.461 where: short stacking energy: -109.627 Base-Backbone interact. energy: 1.659 local terms energy: -128.234875 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -33.756 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: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -412.046367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.046367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.303947 (E_RNA) where: Base-Base interactions energy: -289.631 where: short stacking energy: -112.492 Base-Backbone interact. energy: -0.616 local terms energy: -127.056792 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -32.535 Dist. restrs. and SS energy: 5.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -387.888070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.888070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.679352 (E_RNA) where: Base-Base interactions energy: -278.604 where: short stacking energy: -112.574 Base-Backbone interact. energy: 5.741 local terms energy: -117.816722 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -32.103 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -548.570263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.570263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.857286 (E_RNA) where: Base-Base interactions energy: -379.212 where: short stacking energy: -142.881 Base-Backbone interact. energy: -0.003 local terms energy: -169.643027 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -539.869935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.869935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.189144 (E_RNA) where: Base-Base interactions energy: -391.569 where: short stacking energy: -145.991 Base-Backbone interact. energy: -0.066 local terms energy: -148.554653 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -48.057 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: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -526.601900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.601900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.758460 (E_RNA) where: Base-Base interactions energy: -370.162 where: short stacking energy: -147.596 Base-Backbone interact. energy: -0.044 local terms energy: -157.388925 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -519.889658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.889658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.004987 (E_RNA) where: Base-Base interactions energy: -378.469 where: short stacking energy: -141.114 Base-Backbone interact. energy: -0.003 local terms energy: -142.443220 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -497.166738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.166738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.432700 (E_RNA) where: Base-Base interactions energy: -367.793 where: short stacking energy: -150.215 Base-Backbone interact. energy: -0.002 local terms energy: -133.647938 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -498.773458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.773458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.031978 (E_RNA) where: Base-Base interactions energy: -358.774 where: short stacking energy: -141.613 Base-Backbone interact. energy: 0.206 local terms energy: -141.463684 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -497.238987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.238987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.854442 (E_RNA) where: Base-Base interactions energy: -351.071 where: short stacking energy: -134.735 Base-Backbone interact. energy: 2.727 local terms energy: -151.076181 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.566 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -434.743278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.743278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.323353 (E_RNA) where: Base-Base interactions energy: -314.430 where: short stacking energy: -117.270 Base-Backbone interact. energy: 2.410 local terms energy: -125.303843 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -382.824004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.824004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.011652 (E_RNA) where: Base-Base interactions energy: -285.300 where: short stacking energy: -106.148 Base-Backbone interact. energy: -0.283 local terms energy: -101.428140 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -29.585 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: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -389.844112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.844112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.379035 (E_RNA) where: Base-Base interactions energy: -290.772 where: short stacking energy: -120.330 Base-Backbone interact. energy: 1.922 local terms energy: -113.943836 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -30.775 Dist. restrs. and SS energy: 12.535 (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: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -551.469411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.469411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.501126 (E_RNA) where: Base-Base interactions energy: -388.735 where: short stacking energy: -156.968 Base-Backbone interact. energy: -0.002 local terms energy: -162.763578 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -548.803678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.803678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.873017 (E_RNA) where: Base-Base interactions energy: -389.385 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.033 local terms energy: -159.454550 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -537.646391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.646391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.713216 (E_RNA) where: Base-Base interactions energy: -386.270 where: short stacking energy: -152.225 Base-Backbone interact. energy: -0.013 local terms energy: -151.430399 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -46.913 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: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -518.519521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.519521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.747740 (E_RNA) where: Base-Base interactions energy: -364.233 where: short stacking energy: -145.842 Base-Backbone interact. energy: -0.035 local terms energy: -154.480218 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -487.339691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.339691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.248237 (E_RNA) where: Base-Base interactions energy: -346.516 where: short stacking energy: -132.878 Base-Backbone interact. energy: -0.422 local terms energy: -142.061864 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -502.577381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.577381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.387807 (E_RNA) where: Base-Base interactions energy: -360.515 where: short stacking energy: -131.762 Base-Backbone interact. energy: -0.516 local terms energy: -144.116052 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -512.530181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.530181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.135091 (E_RNA) where: Base-Base interactions energy: -362.049 where: short stacking energy: -139.430 Base-Backbone interact. energy: -0.157 local terms energy: -150.929014 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -442.515006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.515006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.782689 (E_RNA) where: Base-Base interactions energy: -324.627 where: short stacking energy: -121.353 Base-Backbone interact. energy: -1.277 local terms energy: -120.877861 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: 4.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -360.123969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.123969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.462767 (E_RNA) where: Base-Base interactions energy: -260.853 where: short stacking energy: -99.620 Base-Backbone interact. energy: 2.554 local terms energy: -113.162921 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -27.810 Dist. restrs. and SS energy: 11.339 (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: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -385.661155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.661155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.758430 (E_RNA) where: Base-Base interactions energy: -278.585 where: short stacking energy: -106.318 Base-Backbone interact. energy: -1.227 local terms energy: -109.945972 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -28.198 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -549.750622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.750622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.781773 (E_RNA) where: Base-Base interactions energy: -382.372 where: short stacking energy: -148.002 Base-Backbone interact. energy: -0.238 local terms energy: -167.170949 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -541.653568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.653568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.916246 (E_RNA) where: Base-Base interactions energy: -392.306 where: short stacking energy: -158.507 Base-Backbone interact. energy: -0.006 local terms energy: -150.534029 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -533.842496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.842496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.275609 (E_RNA) where: Base-Base interactions energy: -376.714 where: short stacking energy: -147.243 Base-Backbone interact. energy: -0.001 local terms energy: -157.560657 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -46.308 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: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -522.969200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.969200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.212629 (E_RNA) where: Base-Base interactions energy: -368.128 where: short stacking energy: -141.682 Base-Backbone interact. energy: -0.003 local terms energy: -155.081123 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -49.576 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: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -496.689579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.689579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.017285 (E_RNA) where: Base-Base interactions energy: -359.128 where: short stacking energy: -130.340 Base-Backbone interact. energy: -0.054 local terms energy: -137.835140 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -44.321 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -494.333716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.333716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.541652 (E_RNA) where: Base-Base interactions energy: -355.827 where: short stacking energy: -135.547 Base-Backbone interact. energy: -0.107 local terms energy: -138.615301 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.208 (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: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -501.157233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.157233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.457401 (E_RNA) where: Base-Base interactions energy: -350.527 where: short stacking energy: -137.599 Base-Backbone interact. energy: -0.131 local terms energy: -150.799160 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -46.620 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: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -453.982752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.982752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.443451 (E_RNA) where: Base-Base interactions energy: -322.904 where: short stacking energy: -118.108 Base-Backbone interact. energy: -1.019 local terms energy: -132.519946 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 2.461 (S_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: 52 Temperature: 1.300000 Total energy: -393.320082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.320082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.580032 (E_RNA) where: Base-Base interactions energy: -280.963 where: short stacking energy: -109.131 Base-Backbone interact. energy: 1.243 local terms energy: -123.859434 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -32.904 Dist. restrs. and SS energy: 10.260 (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: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -377.541693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.541693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.810256 (E_RNA) where: Base-Base interactions energy: -276.930 where: short stacking energy: -104.595 Base-Backbone interact. energy: -0.821 local terms energy: -106.059012 where: bonds (distance) C4'-P energy: -9.408 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 6.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -559.510557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.510557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.696749 (E_RNA) where: Base-Base interactions energy: -396.937 where: short stacking energy: -161.363 Base-Backbone interact. energy: -0.001 local terms energy: -162.759704 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -540.973439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.973439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.437677 (E_RNA) where: Base-Base interactions energy: -368.711 where: short stacking energy: -150.125 Base-Backbone interact. energy: -0.001 local terms energy: -172.725785 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -537.232055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.232055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.333610 (E_RNA) where: Base-Base interactions energy: -375.998 where: short stacking energy: -151.871 Base-Backbone interact. energy: -0.022 local terms energy: -161.313841 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -48.456 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: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -521.753958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.753958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.770583 (E_RNA) where: Base-Base interactions energy: -365.566 where: short stacking energy: -141.111 Base-Backbone interact. energy: -0.305 local terms energy: -157.573975 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -501.205781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.205781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.581799 (E_RNA) where: Base-Base interactions energy: -356.775 where: short stacking energy: -137.818 Base-Backbone interact. energy: -0.021 local terms energy: -145.559643 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -503.191880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.191880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.255236 (E_RNA) where: Base-Base interactions energy: -359.093 where: short stacking energy: -146.310 Base-Backbone interact. energy: -0.173 local terms energy: -143.989476 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -497.086746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.086746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.783072 (E_RNA) where: Base-Base interactions energy: -349.235 where: short stacking energy: -138.230 Base-Backbone interact. energy: -0.223 local terms energy: -149.343068 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -439.533463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.533463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.630991 (E_RNA) where: Base-Base interactions energy: -298.904 where: short stacking energy: -111.140 Base-Backbone interact. energy: -2.308 local terms energy: -139.418636 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -32.678 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: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -407.668490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.668490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.840491 (E_RNA) where: Base-Base interactions energy: -288.720 where: short stacking energy: -115.227 Base-Backbone interact. energy: 1.931 local terms energy: -127.051703 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -30.628 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -387.900574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.900574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.015775 (E_RNA) where: Base-Base interactions energy: -261.907 where: short stacking energy: -95.088 Base-Backbone interact. energy: -0.051 local terms energy: -131.058535 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -31.077 Dist. restrs. and SS energy: 5.115 (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: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -550.077817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.077817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.306135 (E_RNA) where: Base-Base interactions energy: -386.115 where: short stacking energy: -152.825 Base-Backbone interact. energy: -0.015 local terms energy: -164.176478 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -50.646 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: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -542.123889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.123889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.354604 (E_RNA) where: Base-Base interactions energy: -380.816 where: short stacking energy: -151.567 Base-Backbone interact. energy: -0.268 local terms energy: -162.347413 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -528.989771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.989771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.143736 (E_RNA) where: Base-Base interactions energy: -370.763 where: short stacking energy: -147.986 Base-Backbone interact. energy: -0.001 local terms energy: -158.380111 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -530.673469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.673469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.905835 (E_RNA) where: Base-Base interactions energy: -383.151 where: short stacking energy: -147.880 Base-Backbone interact. energy: -0.001 local terms energy: -147.753649 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -47.703 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: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -505.932511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.932511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.280656 (E_RNA) where: Base-Base interactions energy: -362.237 where: short stacking energy: -134.981 Base-Backbone interact. energy: -0.042 local terms energy: -144.234142 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -506.322398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.322398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.472454 (E_RNA) where: Base-Base interactions energy: -360.321 where: short stacking energy: -140.123 Base-Backbone interact. energy: -0.053 local terms energy: -147.818125 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -44.347 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -499.968650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.968650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.853092 (E_RNA) where: Base-Base interactions energy: -354.565 where: short stacking energy: -139.569 Base-Backbone interact. energy: -0.055 local terms energy: -147.517746 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -458.900658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.900658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.969810 (E_RNA) where: Base-Base interactions energy: -340.837 where: short stacking energy: -129.874 Base-Backbone interact. energy: 1.911 local terms energy: -121.043838 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -34.328 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: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -402.727323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.727323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.520395 (E_RNA) where: Base-Base interactions energy: -274.943 where: short stacking energy: -98.731 Base-Backbone interact. energy: -1.175 local terms energy: -131.401779 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -32.996 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -401.627908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.627908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.518467 (E_RNA) where: Base-Base interactions energy: -290.114 where: short stacking energy: -109.236 Base-Backbone interact. energy: 0.595 local terms energy: -115.999258 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -33.912 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -549.437823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.437823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.597545 (E_RNA) where: Base-Base interactions energy: -384.132 where: short stacking energy: -149.503 Base-Backbone interact. energy: -0.005 local terms energy: -165.548601 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -543.550094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.550094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.629209 (E_RNA) where: Base-Base interactions energy: -387.029 where: short stacking energy: -148.628 Base-Backbone interact. energy: -0.001 local terms energy: -156.599351 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -523.224943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.224943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.764078 (E_RNA) where: Base-Base interactions energy: -371.362 where: short stacking energy: -149.228 Base-Backbone interact. energy: -0.056 local terms energy: -152.346856 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -45.683 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: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -524.155887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.155887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.616619 (E_RNA) where: Base-Base interactions energy: -377.266 where: short stacking energy: -146.288 Base-Backbone interact. energy: -0.378 local terms energy: -146.972486 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -523.073337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.073337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.376800 (E_RNA) where: Base-Base interactions energy: -367.607 where: short stacking energy: -147.420 Base-Backbone interact. energy: -0.005 local terms energy: -155.764777 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -497.587017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.587017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.832256 (E_RNA) where: Base-Base interactions energy: -366.226 where: short stacking energy: -138.537 Base-Backbone interact. energy: -0.068 local terms energy: -135.615421 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -499.714445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.714445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.443061 (E_RNA) where: Base-Base interactions energy: -361.501 where: short stacking energy: -141.095 Base-Backbone interact. energy: -0.043 local terms energy: -139.972306 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -438.293407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.293407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.580281 (E_RNA) where: Base-Base interactions energy: -318.831 where: short stacking energy: -117.438 Base-Backbone interact. energy: 0.126 local terms energy: -120.875248 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -33.491 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: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -402.632801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.632801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.402937 (E_RNA) where: Base-Base interactions energy: -289.572 where: short stacking energy: -102.701 Base-Backbone interact. energy: -0.396 local terms energy: -118.434726 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -390.242751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.242751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.388370 (E_RNA) where: Base-Base interactions energy: -277.319 where: short stacking energy: -108.062 Base-Backbone interact. energy: -0.325 local terms energy: -114.744430 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -545.228140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.228140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.365309 (E_RNA) where: Base-Base interactions energy: -384.195 where: short stacking energy: -154.990 Base-Backbone interact. energy: -0.001 local terms energy: -162.149516 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -547.945885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.945885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.096094 (E_RNA) where: Base-Base interactions energy: -389.145 where: short stacking energy: -151.994 Base-Backbone interact. energy: -0.003 local terms energy: -158.947585 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -48.538 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: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -524.994817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.994817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.206382 (E_RNA) where: Base-Base interactions energy: -366.882 where: short stacking energy: -139.605 Base-Backbone interact. energy: -0.010 local terms energy: -158.314436 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -48.897 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: 56 Temperature: 1.050000 Total energy: -527.404499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.404499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.718562 (E_RNA) where: Base-Base interactions energy: -369.275 where: short stacking energy: -143.412 Base-Backbone interact. energy: -0.002 local terms energy: -158.462423 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -526.790275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.790275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.323925 (E_RNA) where: Base-Base interactions energy: -375.209 where: short stacking energy: -149.228 Base-Backbone interact. energy: -0.527 local terms energy: -151.587788 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -509.173533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.173533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.168872 (E_RNA) where: Base-Base interactions energy: -354.766 where: short stacking energy: -137.617 Base-Backbone interact. energy: 0.273 local terms energy: -155.676452 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -487.287930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.287930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.848047 (E_RNA) where: Base-Base interactions energy: -348.143 where: short stacking energy: -134.973 Base-Backbone interact. energy: -0.634 local terms energy: -139.421704 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -42.393 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -459.928669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.928669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.682291 (E_RNA) where: Base-Base interactions energy: -332.492 where: short stacking energy: -123.067 Base-Backbone interact. energy: -0.521 local terms energy: -127.669512 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -36.105 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: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -402.892147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.892147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.846896 (E_RNA) where: Base-Base interactions energy: -286.885 where: short stacking energy: -106.958 Base-Backbone interact. energy: -0.818 local terms energy: -117.220323 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -32.339 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -366.954444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.954444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.645254 (E_RNA) where: Base-Base interactions energy: -257.315 where: short stacking energy: -93.025 Base-Backbone interact. energy: 5.081 local terms energy: -125.712240 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -26.857 Dist. restrs. and SS energy: 10.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -546.050927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.050927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.137978 (E_RNA) where: Base-Base interactions energy: -382.541 where: short stacking energy: -150.502 Base-Backbone interact. energy: -0.071 local terms energy: -163.525895 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -49.285 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: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -545.288469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.288469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.488893 (E_RNA) where: Base-Base interactions energy: -384.522 where: short stacking energy: -147.988 Base-Backbone interact. energy: -0.158 local terms energy: -160.809016 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -517.022039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.022039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.276072 (E_RNA) where: Base-Base interactions energy: -378.192 where: short stacking energy: -144.580 Base-Backbone interact. energy: -0.002 local terms energy: -141.670882 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.589 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -523.737410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.737410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.840294 (E_RNA) where: Base-Base interactions energy: -370.465 where: short stacking energy: -148.573 Base-Backbone interact. energy: -0.002 local terms energy: -153.373441 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -515.608501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.608501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.982406 (E_RNA) where: Base-Base interactions energy: -363.447 where: short stacking energy: -143.744 Base-Backbone interact. energy: -0.001 local terms energy: -152.534703 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -502.605203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.605203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.847715 (E_RNA) where: Base-Base interactions energy: -351.542 where: short stacking energy: -132.127 Base-Backbone interact. energy: -0.000 local terms energy: -151.305297 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -507.297060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.297060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.995770 (E_RNA) where: Base-Base interactions energy: -364.796 where: short stacking energy: -135.433 Base-Backbone interact. energy: -0.033 local terms energy: -143.306191 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -44.296 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -455.801684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.801684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.015589 (E_RNA) where: Base-Base interactions energy: -332.510 where: short stacking energy: -125.602 Base-Backbone interact. energy: -0.046 local terms energy: -123.459181 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -34.792 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: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -405.735650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.735650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.334401 (E_RNA) where: Base-Base interactions energy: -278.924 where: short stacking energy: -108.160 Base-Backbone interact. energy: -0.186 local terms energy: -130.034830 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -30.774 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -387.631386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.631386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.711572 (E_RNA) where: Base-Base interactions energy: -278.579 where: short stacking energy: -90.909 Base-Backbone interact. energy: -0.553 local terms energy: -110.578841 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -29.126 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -553.654386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.654386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.996833 (E_RNA) where: Base-Base interactions energy: -388.529 where: short stacking energy: -152.691 Base-Backbone interact. energy: -0.031 local terms energy: -165.436643 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -535.593042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.593042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.639635 (E_RNA) where: Base-Base interactions energy: -382.378 where: short stacking energy: -144.032 Base-Backbone interact. energy: -0.081 local terms energy: -153.180967 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -539.793455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.793455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.055152 (E_RNA) where: Base-Base interactions energy: -377.233 where: short stacking energy: -145.647 Base-Backbone interact. energy: -0.150 local terms energy: -162.672431 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -48.899 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: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -521.033787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.033787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.497429 (E_RNA) where: Base-Base interactions energy: -372.400 where: short stacking energy: -146.777 Base-Backbone interact. energy: -0.004 local terms energy: -149.093336 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -46.296 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: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -525.442996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.442996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.562470 (E_RNA) where: Base-Base interactions energy: -372.091 where: short stacking energy: -147.173 Base-Backbone interact. energy: -0.005 local terms energy: -154.607489 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -509.505513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.505513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.684258 (E_RNA) where: Base-Base interactions energy: -356.740 where: short stacking energy: -135.399 Base-Backbone interact. energy: -0.000 local terms energy: -152.944112 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -507.033019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.033019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.310972 (E_RNA) where: Base-Base interactions energy: -359.296 where: short stacking energy: -136.049 Base-Backbone interact. energy: -0.050 local terms energy: -147.964705 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -454.646907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.646907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.890738 (E_RNA) where: Base-Base interactions energy: -330.052 where: short stacking energy: -124.838 Base-Backbone interact. energy: -0.169 local terms energy: -125.670198 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -421.111978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.111978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.847669 (E_RNA) where: Base-Base interactions energy: -314.356 where: short stacking energy: -109.003 Base-Backbone interact. energy: -0.802 local terms energy: -110.739940 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 4.736 (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: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -381.700557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.700557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.387790 (E_RNA) where: Base-Base interactions energy: -277.362 where: short stacking energy: -92.743 Base-Backbone interact. energy: -0.327 local terms energy: -105.698452 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -556.857043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.857043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.454124 (E_RNA) where: Base-Base interactions energy: -391.762 where: short stacking energy: -157.479 Base-Backbone interact. energy: -0.000 local terms energy: -165.691707 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -52.525 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -539.847341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.847341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.183658 (E_RNA) where: Base-Base interactions energy: -374.234 where: short stacking energy: -148.752 Base-Backbone interact. energy: -0.008 local terms energy: -165.942047 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -535.550168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.550168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.780940 (E_RNA) where: Base-Base interactions energy: -383.170 where: short stacking energy: -144.678 Base-Backbone interact. energy: -0.013 local terms energy: -152.598579 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -508.583054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.583054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.885010 (E_RNA) where: Base-Base interactions energy: -362.979 where: short stacking energy: -137.117 Base-Backbone interact. energy: -0.118 local terms energy: -146.831149 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -511.988173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.988173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.302968 (E_RNA) where: Base-Base interactions energy: -367.075 where: short stacking energy: -142.097 Base-Backbone interact. energy: -0.003 local terms energy: -145.225569 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -521.575311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.575311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.096942 (E_RNA) where: Base-Base interactions energy: -371.872 where: short stacking energy: -144.050 Base-Backbone interact. energy: -0.001 local terms energy: -150.223682 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -494.464803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.464803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.284461 (E_RNA) where: Base-Base interactions energy: -343.685 where: short stacking energy: -136.900 Base-Backbone interact. energy: -0.215 local terms energy: -151.384426 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -43.471 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: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -450.073971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.073971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.175482 (E_RNA) where: Base-Base interactions energy: -337.989 where: short stacking energy: -124.212 Base-Backbone interact. energy: 1.908 local terms energy: -115.094222 where: bonds (distance) C4'-P energy: -8.420 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -433.524651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.524651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.977611 (E_RNA) where: Base-Base interactions energy: -313.694 where: short stacking energy: -111.853 Base-Backbone interact. energy: 0.849 local terms energy: -122.133175 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -371.893543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.893543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.420734 (E_RNA) where: Base-Base interactions energy: -279.329 where: short stacking energy: -94.320 Base-Backbone interact. energy: 2.052 local terms energy: -98.143596 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -29.084 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -551.287546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.287546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.456584 (E_RNA) where: Base-Base interactions energy: -383.105 where: short stacking energy: -148.387 Base-Backbone interact. energy: -0.060 local terms energy: -168.372108 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -547.829104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.829104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.000992 (E_RNA) where: Base-Base interactions energy: -385.069 where: short stacking energy: -147.156 Base-Backbone interact. energy: -0.159 local terms energy: -162.773224 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -528.224888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.224888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.062131 (E_RNA) where: Base-Base interactions energy: -378.849 where: short stacking energy: -151.414 Base-Backbone interact. energy: -0.001 local terms energy: -150.710161 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -520.286812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.286812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.867036 (E_RNA) where: Base-Base interactions energy: -370.716 where: short stacking energy: -141.467 Base-Backbone interact. energy: -0.268 local terms energy: -151.451461 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -497.172792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.172792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.865352 (E_RNA) where: Base-Base interactions energy: -351.475 where: short stacking energy: -136.429 Base-Backbone interact. energy: -0.043 local terms energy: -146.347305 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -507.018457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.018457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.617006 (E_RNA) where: Base-Base interactions energy: -365.802 where: short stacking energy: -143.921 Base-Backbone interact. energy: -0.024 local terms energy: -141.790643 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -514.188407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.188407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.395573 (E_RNA) where: Base-Base interactions energy: -368.716 where: short stacking energy: -141.287 Base-Backbone interact. energy: -0.001 local terms energy: -145.712258 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -453.241723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.241723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.668300 (E_RNA) where: Base-Base interactions energy: -336.622 where: short stacking energy: -119.210 Base-Backbone interact. energy: 3.905 local terms energy: -121.951056 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -31.011 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: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -426.130446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.130446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.099057 (E_RNA) where: Base-Base interactions energy: -313.956 where: short stacking energy: -107.513 Base-Backbone interact. energy: 4.696 local terms energy: -121.885820 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -31.098 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -369.263692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.263692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.243070 (E_RNA) where: Base-Base interactions energy: -254.917 where: short stacking energy: -94.241 Base-Backbone interact. energy: -0.947 local terms energy: -118.378633 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -24.639 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -545.725680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.725680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.865185 (E_RNA) where: Base-Base interactions energy: -384.345 where: short stacking energy: -150.901 Base-Backbone interact. energy: -0.253 local terms energy: -161.385202 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -545.989616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.989616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.531609 (E_RNA) where: Base-Base interactions energy: -385.571 where: short stacking energy: -153.633 Base-Backbone interact. energy: -0.000 local terms energy: -160.960404 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -527.746111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.746111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.386717 (E_RNA) where: Base-Base interactions energy: -370.006 where: short stacking energy: -144.637 Base-Backbone interact. energy: -0.218 local terms energy: -158.162787 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -520.550400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.550400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.228295 (E_RNA) where: Base-Base interactions energy: -376.168 where: short stacking energy: -148.907 Base-Backbone interact. energy: -0.001 local terms energy: -145.234460 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -517.583995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.583995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.944247 (E_RNA) where: Base-Base interactions energy: -370.168 where: short stacking energy: -147.082 Base-Backbone interact. energy: -0.002 local terms energy: -147.773986 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -526.419580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.419580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.220398 (E_RNA) where: Base-Base interactions energy: -370.526 where: short stacking energy: -142.967 Base-Backbone interact. energy: 3.236 local terms energy: -161.069155 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -504.250237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.250237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.472910 (E_RNA) where: Base-Base interactions energy: -361.647 where: short stacking energy: -133.033 Base-Backbone interact. energy: -0.127 local terms energy: -142.699114 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -438.520301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.520301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.691847 (E_RNA) where: Base-Base interactions energy: -310.935 where: short stacking energy: -118.706 Base-Backbone interact. energy: 1.160 local terms energy: -129.966259 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -445.479498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.479498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.269659 (E_RNA) where: Base-Base interactions energy: -321.973 where: short stacking energy: -114.310 Base-Backbone interact. energy: -1.393 local terms energy: -123.902798 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -390.928966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.928966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.206326 (E_RNA) where: Base-Base interactions energy: -281.394 where: short stacking energy: -98.649 Base-Backbone interact. energy: 0.222 local terms energy: -112.034717 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -24.370 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -551.304801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.304801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.556089 (E_RNA) where: Base-Base interactions energy: -385.605 where: short stacking energy: -149.118 Base-Backbone interact. energy: -0.001 local terms energy: -165.950345 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -49.012 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: 62 Temperature: 0.950000 Total energy: -541.568951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.568951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.051467 (E_RNA) where: Base-Base interactions energy: -379.129 where: short stacking energy: -150.319 Base-Backbone interact. energy: -0.024 local terms energy: -163.533919 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -536.097158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.097158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.177004 (E_RNA) where: Base-Base interactions energy: -382.362 where: short stacking energy: -147.911 Base-Backbone interact. energy: -0.001 local terms energy: -153.813879 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -519.089209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.089209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.403472 (E_RNA) where: Base-Base interactions energy: -368.231 where: short stacking energy: -142.333 Base-Backbone interact. energy: 0.167 local terms energy: -151.340224 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -517.380778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.380778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.628684 (E_RNA) where: Base-Base interactions energy: -371.980 where: short stacking energy: -140.619 Base-Backbone interact. energy: -0.376 local terms energy: -145.273166 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -45.986 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: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -505.188617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.188617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.880659 (E_RNA) where: Base-Base interactions energy: -358.047 where: short stacking energy: -143.574 Base-Backbone interact. energy: 1.799 local terms energy: -150.233024 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.692 (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: 62 Temperature: 1.200000 Total energy: -482.882478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.882478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.655342 (E_RNA) where: Base-Base interactions energy: -349.043 where: short stacking energy: -129.029 Base-Backbone interact. energy: -0.136 local terms energy: -135.177730 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -43.328 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -427.072958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.072958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.023785 (E_RNA) where: Base-Base interactions energy: -305.941 where: short stacking energy: -116.604 Base-Backbone interact. energy: -0.805 local terms energy: -122.377386 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -463.215961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.215961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.202288 (E_RNA) where: Base-Base interactions energy: -330.186 where: short stacking energy: -122.589 Base-Backbone interact. energy: -0.270 local terms energy: -134.745821 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -37.226 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: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -385.979733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.979733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.636943 (E_RNA) where: Base-Base interactions energy: -275.094 where: short stacking energy: -97.482 Base-Backbone interact. energy: 0.362 local terms energy: -115.880837 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -31.014 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.976 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -544.707821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.707821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.068595 (E_RNA) where: Base-Base interactions energy: -387.692 where: short stacking energy: -154.923 Base-Backbone interact. energy: -0.001 local terms energy: -157.375304 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -536.909792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.909792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.212224 (E_RNA) where: Base-Base interactions energy: -380.502 where: short stacking energy: -147.812 Base-Backbone interact. energy: -0.009 local terms energy: -156.701158 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -529.535202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.535202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.681206 (E_RNA) where: Base-Base interactions energy: -384.882 where: short stacking energy: -149.389 Base-Backbone interact. energy: -0.592 local terms energy: -144.584303 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -514.258833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.258833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.597431 (E_RNA) where: Base-Base interactions energy: -358.055 where: short stacking energy: -142.977 Base-Backbone interact. energy: -0.007 local terms energy: -157.535336 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -47.141 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: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -505.541276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.541276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.306688 (E_RNA) where: Base-Base interactions energy: -354.371 where: short stacking energy: -133.874 Base-Backbone interact. energy: -0.007 local terms energy: -151.927935 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -45.279 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: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -513.158387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.158387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.513889 (E_RNA) where: Base-Base interactions energy: -358.907 where: short stacking energy: -137.263 Base-Backbone interact. energy: 0.406 local terms energy: -156.577852 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -488.184741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.184741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.909297 (E_RNA) where: Base-Base interactions energy: -354.507 where: short stacking energy: -133.547 Base-Backbone interact. energy: -0.004 local terms energy: -135.409384 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -457.703751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.703751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.968897 (E_RNA) where: Base-Base interactions energy: -331.436 where: short stacking energy: -123.402 Base-Backbone interact. energy: -0.057 local terms energy: -127.476046 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -407.969978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.969978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.805743 (E_RNA) where: Base-Base interactions energy: -291.386 where: short stacking energy: -98.551 Base-Backbone interact. energy: 5.041 local terms energy: -123.718174 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -27.684 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -374.708757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.708757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.625860 (E_RNA) where: Base-Base interactions energy: -279.735 where: short stacking energy: -93.564 Base-Backbone interact. energy: -0.218 local terms energy: -100.305307 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -26.299 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -547.978259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.978259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.427857 (E_RNA) where: Base-Base interactions energy: -384.851 where: short stacking energy: -154.215 Base-Backbone interact. energy: -0.003 local terms energy: -163.573890 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -541.589515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.589515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.933156 (E_RNA) where: Base-Base interactions energy: -376.625 where: short stacking energy: -147.586 Base-Backbone interact. energy: -0.108 local terms energy: -165.199959 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -50.786 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: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -534.168186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.168186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.724001 (E_RNA) where: Base-Base interactions energy: -366.316 where: short stacking energy: -141.890 Base-Backbone interact. energy: -0.004 local terms energy: -168.404034 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -527.132377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.132377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.223540 (E_RNA) where: Base-Base interactions energy: -373.458 where: short stacking energy: -145.659 Base-Backbone interact. energy: -0.002 local terms energy: -153.763706 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -507.971283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.971283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.124562 (E_RNA) where: Base-Base interactions energy: -368.704 where: short stacking energy: -140.361 Base-Backbone interact. energy: -0.002 local terms energy: -140.256822 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -499.632649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.632649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.829788 (E_RNA) where: Base-Base interactions energy: -349.011 where: short stacking energy: -134.410 Base-Backbone interact. energy: -0.016 local terms energy: -151.974898 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -502.273048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.273048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.377996 (E_RNA) where: Base-Base interactions energy: -376.330 where: short stacking energy: -149.918 Base-Backbone interact. energy: -0.009 local terms energy: -126.878019 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -453.819491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.819491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.028424 (E_RNA) where: Base-Base interactions energy: -329.818 where: short stacking energy: -118.514 Base-Backbone interact. energy: -0.062 local terms energy: -126.148337 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -32.024 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -393.753743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.753743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.734636 (E_RNA) where: Base-Base interactions energy: -294.834 where: short stacking energy: -106.436 Base-Backbone interact. energy: 1.746 local terms energy: -104.646375 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -26.443 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -387.612537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.612537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.696578 (E_RNA) where: Base-Base interactions energy: -288.084 where: short stacking energy: -107.862 Base-Backbone interact. energy: 0.890 local terms energy: -104.502554 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -537.737542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.737542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.938405 (E_RNA) where: Base-Base interactions energy: -377.616 where: short stacking energy: -143.802 Base-Backbone interact. energy: -0.005 local terms energy: -160.318082 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -550.052287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.052287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.432545 (E_RNA) where: Base-Base interactions energy: -385.185 where: short stacking energy: -147.784 Base-Backbone interact. energy: -0.754 local terms energy: -165.103497 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -540.655916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.655916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.938818 (E_RNA) where: Base-Base interactions energy: -382.658 where: short stacking energy: -147.939 Base-Backbone interact. energy: -0.008 local terms energy: -158.272265 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -528.810864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.810864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.040721 (E_RNA) where: Base-Base interactions energy: -376.466 where: short stacking energy: -147.150 Base-Backbone interact. energy: -0.005 local terms energy: -152.569578 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -45.957 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: 65 Temperature: 1.100000 Total energy: -526.347051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.347051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.944389 (E_RNA) where: Base-Base interactions energy: -368.899 where: short stacking energy: -149.178 Base-Backbone interact. energy: -0.241 local terms energy: -159.944310 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -44.253 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -515.953173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.953173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.762500 (E_RNA) where: Base-Base interactions energy: -361.117 where: short stacking energy: -140.516 Base-Backbone interact. energy: -0.064 local terms energy: -156.083049 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -499.247388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.247388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.800476 (E_RNA) where: Base-Base interactions energy: -364.440 where: short stacking energy: -143.645 Base-Backbone interact. energy: -0.111 local terms energy: -135.249541 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -44.386 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -454.903055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.903055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.576537 (E_RNA) where: Base-Base interactions energy: -325.578 where: short stacking energy: -116.158 Base-Backbone interact. energy: 0.531 local terms energy: -133.529053 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -32.509 Dist. restrs. and SS energy: 3.673 (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: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -414.391061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.391061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.878224 (E_RNA) where: Base-Base interactions energy: -297.538 where: short stacking energy: -112.395 Base-Backbone interact. energy: -0.942 local terms energy: -118.397929 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -31.879 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -393.665379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.665379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.751910 (E_RNA) where: Base-Base interactions energy: -282.484 where: short stacking energy: -103.984 Base-Backbone interact. energy: -1.019 local terms energy: -119.249190 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -28.136 Dist. restrs. and SS energy: 9.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -552.358980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.358980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.810034 (E_RNA) where: Base-Base interactions energy: -379.506 where: short stacking energy: -153.978 Base-Backbone interact. energy: -0.071 local terms energy: -173.232789 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -548.966077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.966077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.175321 (E_RNA) where: Base-Base interactions energy: -386.617 where: short stacking energy: -149.077 Base-Backbone interact. energy: 1.470 local terms energy: -164.028756 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -48.718 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: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -533.403705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.403705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.363561 (E_RNA) where: Base-Base interactions energy: -375.049 where: short stacking energy: -142.387 Base-Backbone interact. energy: -0.008 local terms energy: -159.306031 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -525.402929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.402929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.723644 (E_RNA) where: Base-Base interactions energy: -372.436 where: short stacking energy: -144.060 Base-Backbone interact. energy: -0.086 local terms energy: -153.201185 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -48.247 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: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -524.436642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.436642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.924601 (E_RNA) where: Base-Base interactions energy: -364.945 where: short stacking energy: -141.217 Base-Backbone interact. energy: -0.036 local terms energy: -160.657777 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -513.141224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.141224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.603153 (E_RNA) where: Base-Base interactions energy: -365.987 where: short stacking energy: -143.300 Base-Backbone interact. energy: -0.015 local terms energy: -148.065013 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -499.706446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.706446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.069840 (E_RNA) where: Base-Base interactions energy: -358.127 where: short stacking energy: -135.393 Base-Backbone interact. energy: -0.053 local terms energy: -141.889324 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -470.122278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.122278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.753705 (E_RNA) where: Base-Base interactions energy: -334.415 where: short stacking energy: -126.900 Base-Backbone interact. energy: -0.122 local terms energy: -137.241414 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -430.356100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.356100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.174047 (E_RNA) where: Base-Base interactions energy: -312.800 where: short stacking energy: -125.953 Base-Backbone interact. energy: -0.840 local terms energy: -121.533812 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 4.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -415.537372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.537372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.410565 (E_RNA) where: Base-Base interactions energy: -306.194 where: short stacking energy: -110.602 Base-Backbone interact. energy: 1.140 local terms energy: -115.356659 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -31.819 Dist. restrs. and SS energy: 4.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -548.510771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.510771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.799888 (E_RNA) where: Base-Base interactions energy: -383.575 where: short stacking energy: -150.380 Base-Backbone interact. energy: 0.717 local terms energy: -165.941755 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -545.700509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.700509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.193858 (E_RNA) where: Base-Base interactions energy: -382.171 where: short stacking energy: -150.222 Base-Backbone interact. energy: -0.016 local terms energy: -164.007264 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -51.310 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: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -538.365713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.365713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.397308 (E_RNA) where: Base-Base interactions energy: -389.902 where: short stacking energy: -154.668 Base-Backbone interact. energy: -0.003 local terms energy: -148.662359 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -522.354119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.354119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.789189 (E_RNA) where: Base-Base interactions energy: -363.067 where: short stacking energy: -139.877 Base-Backbone interact. energy: -0.033 local terms energy: -160.980302 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -523.115301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.115301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.376839 (E_RNA) where: Base-Base interactions energy: -370.813 where: short stacking energy: -151.210 Base-Backbone interact. energy: -0.004 local terms energy: -152.559730 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -50.081 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: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -508.355254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.355254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.928255 (E_RNA) where: Base-Base interactions energy: -359.547 where: short stacking energy: -137.104 Base-Backbone interact. energy: -0.011 local terms energy: -149.370186 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -45.721 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -501.935297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.935297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.276354 (E_RNA) where: Base-Base interactions energy: -354.606 where: short stacking energy: -133.404 Base-Backbone interact. energy: -0.007 local terms energy: -147.663272 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -454.996701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.996701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.531493 (E_RNA) where: Base-Base interactions energy: -341.686 where: short stacking energy: -132.668 Base-Backbone interact. energy: -1.040 local terms energy: -117.958424 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -418.583650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.583650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.915061 (E_RNA) where: Base-Base interactions energy: -288.769 where: short stacking energy: -111.648 Base-Backbone interact. energy: -1.934 local terms energy: -130.211686 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -432.536332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.536332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.178891 (E_RNA) where: Base-Base interactions energy: -318.406 where: short stacking energy: -134.819 Base-Backbone interact. energy: 2.599 local terms energy: -120.663487 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -543.861320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.861320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.769118 (E_RNA) where: Base-Base interactions energy: -379.347 where: short stacking energy: -152.740 Base-Backbone interact. energy: -0.006 local terms energy: -165.416056 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -50.886 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: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -545.306815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.306815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.380073 (E_RNA) where: Base-Base interactions energy: -386.005 where: short stacking energy: -152.448 Base-Backbone interact. energy: -0.003 local terms energy: -159.372475 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -534.377984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.377984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.738326 (E_RNA) where: Base-Base interactions energy: -375.874 where: short stacking energy: -147.465 Base-Backbone interact. energy: -0.002 local terms energy: -160.218706 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -525.852178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.852178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.164270 (E_RNA) where: Base-Base interactions energy: -371.707 where: short stacking energy: -140.654 Base-Backbone interact. energy: -0.003 local terms energy: -154.454542 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -521.460471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.460471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.858017 (E_RNA) where: Base-Base interactions energy: -368.192 where: short stacking energy: -136.955 Base-Backbone interact. energy: -0.288 local terms energy: -153.378565 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -501.512794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.512794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.792893 (E_RNA) where: Base-Base interactions energy: -358.536 where: short stacking energy: -137.104 Base-Backbone interact. energy: -0.481 local terms energy: -142.776230 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -459.479082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.479082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.863221 (E_RNA) where: Base-Base interactions energy: -327.337 where: short stacking energy: -124.310 Base-Backbone interact. energy: 1.060 local terms energy: -137.585983 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -34.937 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: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -498.720494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.720494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.869158 (E_RNA) where: Base-Base interactions energy: -359.803 where: short stacking energy: -135.341 Base-Backbone interact. energy: -0.011 local terms energy: -139.642372 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -44.325 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -410.611315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.611315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.385033 (E_RNA) where: Base-Base interactions energy: -306.328 where: short stacking energy: -111.042 Base-Backbone interact. energy: 0.113 local terms energy: -110.169486 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -31.471 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -395.783565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.783565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.940735 (E_RNA) where: Base-Base interactions energy: -296.389 where: short stacking energy: -106.254 Base-Backbone interact. energy: 1.097 local terms energy: -101.648941 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -547.556960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.556960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.694096 (E_RNA) where: Base-Base interactions energy: -386.272 where: short stacking energy: -152.189 Base-Backbone interact. energy: -0.137 local terms energy: -161.285685 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -545.059300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.059300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.378470 (E_RNA) where: Base-Base interactions energy: -384.133 where: short stacking energy: -150.310 Base-Backbone interact. energy: -0.211 local terms energy: -161.349966 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -525.296198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.296198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.496879 (E_RNA) where: Base-Base interactions energy: -375.215 where: short stacking energy: -151.602 Base-Backbone interact. energy: -0.012 local terms energy: -150.269968 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -531.150141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.150141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.605188 (E_RNA) where: Base-Base interactions energy: -383.680 where: short stacking energy: -152.302 Base-Backbone interact. energy: -0.068 local terms energy: -147.856841 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -511.553036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.553036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.913943 (E_RNA) where: Base-Base interactions energy: -363.628 where: short stacking energy: -142.608 Base-Backbone interact. energy: -0.001 local terms energy: -149.705768 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -529.151777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.151777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.696668 (E_RNA) where: Base-Base interactions energy: -366.062 where: short stacking energy: -142.940 Base-Backbone interact. energy: -0.342 local terms energy: -163.293392 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -48.351 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: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -454.506580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.506580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.527996 (E_RNA) where: Base-Base interactions energy: -329.401 where: short stacking energy: -124.852 Base-Backbone interact. energy: -0.229 local terms energy: -127.898726 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -490.493707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.493707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.949102 (E_RNA) where: Base-Base interactions energy: -347.875 where: short stacking energy: -132.505 Base-Backbone interact. energy: -0.402 local terms energy: -142.985141 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -428.086722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.086722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.177830 (E_RNA) where: Base-Base interactions energy: -295.828 where: short stacking energy: -106.046 Base-Backbone interact. energy: 1.826 local terms energy: -138.766274 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -27.655 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -404.841385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.841385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.184021 (E_RNA) where: Base-Base interactions energy: -293.207 where: short stacking energy: -103.151 Base-Backbone interact. energy: -0.891 local terms energy: -112.086916 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -549.392180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.392180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.487546 (E_RNA) where: Base-Base interactions energy: -389.339 where: short stacking energy: -152.994 Base-Backbone interact. energy: -0.005 local terms energy: -160.143539 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -555.091725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.091725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.285620 (E_RNA) where: Base-Base interactions energy: -393.391 where: short stacking energy: -158.412 Base-Backbone interact. energy: -0.001 local terms energy: -161.894161 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -530.926683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.926683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.471806 (E_RNA) where: Base-Base interactions energy: -373.145 where: short stacking energy: -147.259 Base-Backbone interact. energy: -0.820 local terms energy: -157.507199 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -46.132 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: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -529.697267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.697267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.031658 (E_RNA) where: Base-Base interactions energy: -380.851 where: short stacking energy: -149.742 Base-Backbone interact. energy: -0.123 local terms energy: -149.057318 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -533.147758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.147758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.324229 (E_RNA) where: Base-Base interactions energy: -377.712 where: short stacking energy: -149.314 Base-Backbone interact. energy: -0.174 local terms energy: -155.438457 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -483.728957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.728957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.216445 (E_RNA) where: Base-Base interactions energy: -349.491 where: short stacking energy: -129.226 Base-Backbone interact. energy: 0.917 local terms energy: -136.642459 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -500.517826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.517826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.663373 (E_RNA) where: Base-Base interactions energy: -363.389 where: short stacking energy: -142.089 Base-Backbone interact. energy: 0.566 local terms energy: -138.840836 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -45.478 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -453.753983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.753983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.959269 (E_RNA) where: Base-Base interactions energy: -331.523 where: short stacking energy: -124.175 Base-Backbone interact. energy: 0.894 local terms energy: -125.330257 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -40.962 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -401.299173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.299173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.388739 (E_RNA) where: Base-Base interactions energy: -289.313 where: short stacking energy: -105.455 Base-Backbone interact. energy: 0.295 local terms energy: -113.370674 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -27.178 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: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -396.663439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.663439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.149709 (E_RNA) where: Base-Base interactions energy: -295.226 where: short stacking energy: -99.530 Base-Backbone interact. energy: 0.521 local terms energy: -105.388674 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -30.879 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -546.003428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.003428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.131274 (E_RNA) where: Base-Base interactions energy: -373.787 where: short stacking energy: -146.857 Base-Backbone interact. energy: -0.037 local terms energy: -172.307347 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -546.624446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.624446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.785704 (E_RNA) where: Base-Base interactions energy: -379.568 where: short stacking energy: -145.814 Base-Backbone interact. energy: -0.010 local terms energy: -167.207390 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -531.736934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.736934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.358488 (E_RNA) where: Base-Base interactions energy: -374.666 where: short stacking energy: -147.886 Base-Backbone interact. energy: -0.001 local terms energy: -157.691311 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -47.211 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: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -519.593031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.593031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.700017 (E_RNA) where: Base-Base interactions energy: -368.937 where: short stacking energy: -147.828 Base-Backbone interact. energy: -0.011 local terms energy: -150.752053 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -514.933240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.933240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.212262 (E_RNA) where: Base-Base interactions energy: -370.448 where: short stacking energy: -139.886 Base-Backbone interact. energy: -0.124 local terms energy: -144.639817 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -43.381 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: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -510.447274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.447274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.863783 (E_RNA) where: Base-Base interactions energy: -354.275 where: short stacking energy: -142.703 Base-Backbone interact. energy: -0.022 local terms energy: -157.140417 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -480.444022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.444022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.061610 (E_RNA) where: Base-Base interactions energy: -340.787 where: short stacking energy: -122.632 Base-Backbone interact. energy: -0.209 local terms energy: -140.065914 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -450.191157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.191157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.244312 (E_RNA) where: Base-Base interactions energy: -336.034 where: short stacking energy: -132.069 Base-Backbone interact. energy: -0.004 local terms energy: -117.206001 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -414.826427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.826427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.346304 (E_RNA) where: Base-Base interactions energy: -299.051 where: short stacking energy: -109.262 Base-Backbone interact. energy: 0.467 local terms energy: -121.762724 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -28.657 Dist. restrs. and SS energy: 5.520 (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: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -423.997427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.997427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.652742 (E_RNA) where: Base-Base interactions energy: -295.099 where: short stacking energy: -109.126 Base-Backbone interact. energy: 1.514 local terms energy: -134.067468 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -544.963956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.963956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.175343 (E_RNA) where: Base-Base interactions energy: -386.462 where: short stacking energy: -155.111 Base-Backbone interact. energy: -0.008 local terms energy: -159.605595 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -547.408674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.408674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.589554 (E_RNA) where: Base-Base interactions energy: -390.654 where: short stacking energy: -152.756 Base-Backbone interact. energy: -0.001 local terms energy: -156.934901 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -47.220 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: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -527.696456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.696456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.078807 (E_RNA) where: Base-Base interactions energy: -372.200 where: short stacking energy: -152.486 Base-Backbone interact. energy: -0.002 local terms energy: -155.876764 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -518.970602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.970602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.729257 (E_RNA) where: Base-Base interactions energy: -363.818 where: short stacking energy: -140.606 Base-Backbone interact. energy: -0.217 local terms energy: -155.693989 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -48.077 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: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -523.991324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.991324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.370768 (E_RNA) where: Base-Base interactions energy: -369.739 where: short stacking energy: -144.900 Base-Backbone interact. energy: -0.002 local terms energy: -154.630339 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -507.859699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.859699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.366464 (E_RNA) where: Base-Base interactions energy: -363.990 where: short stacking energy: -146.624 Base-Backbone interact. energy: -0.022 local terms energy: -144.354987 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -43.678 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: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -482.503681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.503681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.806772 (E_RNA) where: Base-Base interactions energy: -361.498 where: short stacking energy: -129.552 Base-Backbone interact. energy: -0.665 local terms energy: -121.532660 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -481.032125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.032125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.748987 (E_RNA) where: Base-Base interactions energy: -339.982 where: short stacking energy: -122.765 Base-Backbone interact. energy: -0.030 local terms energy: -142.736544 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -425.721911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.721911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.536653 (E_RNA) where: Base-Base interactions energy: -319.775 where: short stacking energy: -129.820 Base-Backbone interact. energy: -0.647 local terms energy: -111.788853 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.674 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -405.216599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.216599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.132173 (E_RNA) where: Base-Base interactions energy: -283.468 where: short stacking energy: -111.526 Base-Backbone interact. energy: 2.992 local terms energy: -126.656013 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -28.623 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: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -553.737185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.737185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.806878 (E_RNA) where: Base-Base interactions energy: -392.212 where: short stacking energy: -153.344 Base-Backbone interact. energy: -0.001 local terms energy: -162.431621 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -544.068678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.068678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.347077 (E_RNA) where: Base-Base interactions energy: -381.019 where: short stacking energy: -151.229 Base-Backbone interact. energy: -0.001 local terms energy: -163.327057 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -49.156 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: 73 Temperature: 1.000000 Total energy: -536.550838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.550838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.971216 (E_RNA) where: Base-Base interactions energy: -379.195 where: short stacking energy: -151.189 Base-Backbone interact. energy: -0.001 local terms energy: -157.775530 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -520.747064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.747064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.039351 (E_RNA) where: Base-Base interactions energy: -369.464 where: short stacking energy: -143.117 Base-Backbone interact. energy: -0.022 local terms energy: -151.553493 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -45.290 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: 73 Temperature: 1.100000 Total energy: -527.406920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.406920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.680976 (E_RNA) where: Base-Base interactions energy: -370.996 where: short stacking energy: -143.397 Base-Backbone interact. energy: -0.003 local terms energy: -157.443176 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -495.310776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.310776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.662837 (E_RNA) where: Base-Base interactions energy: -348.059 where: short stacking energy: -129.472 Base-Backbone interact. energy: -0.054 local terms energy: -148.550407 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -43.944 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -503.481652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.481652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.757634 (E_RNA) where: Base-Base interactions energy: -359.348 where: short stacking energy: -142.398 Base-Backbone interact. energy: -0.295 local terms energy: -144.114274 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -422.308814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.308814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.858258 (E_RNA) where: Base-Base interactions energy: -311.282 where: short stacking energy: -119.252 Base-Backbone interact. energy: -0.278 local terms energy: -119.297837 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -31.741 Dist. restrs. and SS energy: 8.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -445.089267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.089267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.666391 (E_RNA) where: Base-Base interactions energy: -329.361 where: short stacking energy: -121.878 Base-Backbone interact. energy: -0.010 local terms energy: -119.390079 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.094 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -406.114231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.114231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.263140 (E_RNA) where: Base-Base interactions energy: -315.612 where: short stacking energy: -104.423 Base-Backbone interact. energy: 1.246 local terms energy: -92.897289 where: bonds (distance) C4'-P energy: -6.828 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -547.094673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.094673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.530388 (E_RNA) where: Base-Base interactions energy: -379.967 where: short stacking energy: -153.290 Base-Backbone interact. energy: -0.000 local terms energy: -167.563597 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -48.875 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: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -536.697214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.697214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.027130 (E_RNA) where: Base-Base interactions energy: -382.027 where: short stacking energy: -146.861 Base-Backbone interact. energy: -0.175 local terms energy: -157.138147 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -524.168557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.168557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.534999 (E_RNA) where: Base-Base interactions energy: -369.066 where: short stacking energy: -143.050 Base-Backbone interact. energy: -0.242 local terms energy: -155.227471 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -528.923579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.923579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.063161 (E_RNA) where: Base-Base interactions energy: -368.560 where: short stacking energy: -142.994 Base-Backbone interact. energy: -0.002 local terms energy: -160.501494 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -526.725195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.725195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.993991 (E_RNA) where: Base-Base interactions energy: -370.360 where: short stacking energy: -143.198 Base-Backbone interact. energy: -0.422 local terms energy: -156.211998 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -48.504 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: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -501.196374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.196374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.605118 (E_RNA) where: Base-Base interactions energy: -356.074 where: short stacking energy: -128.413 Base-Backbone interact. energy: -0.137 local terms energy: -145.393975 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -40.332 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: 74 Temperature: 1.200000 Total energy: -504.804052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.804052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.362554 (E_RNA) where: Base-Base interactions energy: -361.835 where: short stacking energy: -141.330 Base-Backbone interact. energy: -0.001 local terms energy: -143.526651 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -44.193 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: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -448.692944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.692944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.110788 (E_RNA) where: Base-Base interactions energy: -322.762 where: short stacking energy: -125.506 Base-Backbone interact. energy: -0.129 local terms energy: -131.219947 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -40.924 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) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -436.733763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.733763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.336218 (E_RNA) where: Base-Base interactions energy: -310.249 where: short stacking energy: -122.157 Base-Backbone interact. energy: -0.629 local terms energy: -127.457677 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -37.794 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: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -393.404188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.404188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.441429 (E_RNA) where: Base-Base interactions energy: -274.045 where: short stacking energy: -99.328 Base-Backbone interact. energy: 1.003 local terms energy: -121.399330 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -25.765 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: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -548.630388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.630388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.694902 (E_RNA) where: Base-Base interactions energy: -384.000 where: short stacking energy: -154.367 Base-Backbone interact. energy: -0.008 local terms energy: -164.687123 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -536.237394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.237394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.549789 (E_RNA) where: Base-Base interactions energy: -375.476 where: short stacking energy: -147.668 Base-Backbone interact. energy: -0.056 local terms energy: -161.392158 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -530.360194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.360194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.689998 (E_RNA) where: Base-Base interactions energy: -368.214 where: short stacking energy: -144.095 Base-Backbone interact. energy: -0.192 local terms energy: -163.330093 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -528.569041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.569041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.340064 (E_RNA) where: Base-Base interactions energy: -366.198 where: short stacking energy: -142.375 Base-Backbone interact. energy: -0.010 local terms energy: -163.131493 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -527.784387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.784387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.962310 (E_RNA) where: Base-Base interactions energy: -376.857 where: short stacking energy: -144.831 Base-Backbone interact. energy: -0.003 local terms energy: -151.102323 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -509.044492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.044492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.261239 (E_RNA) where: Base-Base interactions energy: -363.004 where: short stacking energy: -143.903 Base-Backbone interact. energy: -0.023 local terms energy: -146.234777 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -46.983 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: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -481.004005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.004005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.909587 (E_RNA) where: Base-Base interactions energy: -332.762 where: short stacking energy: -117.139 Base-Backbone interact. energy: -0.049 local terms energy: -149.200643 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -486.427473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.427473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.659857 (E_RNA) where: Base-Base interactions energy: -352.305 where: short stacking energy: -142.420 Base-Backbone interact. energy: -0.009 local terms energy: -135.346568 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -460.098378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.098378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.403246 (E_RNA) where: Base-Base interactions energy: -330.231 where: short stacking energy: -117.879 Base-Backbone interact. energy: -0.037 local terms energy: -131.134870 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -404.499655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.499655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.274490 (E_RNA) where: Base-Base interactions energy: -285.618 where: short stacking energy: -109.557 Base-Backbone interact. energy: -0.361 local terms energy: -121.296333 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -28.732 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -548.624595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.624595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.720184 (E_RNA) where: Base-Base interactions energy: -386.681 where: short stacking energy: -153.199 Base-Backbone interact. energy: -0.001 local terms energy: -162.037766 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -545.990257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.990257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.466347 (E_RNA) where: Base-Base interactions energy: -382.380 where: short stacking energy: -148.807 Base-Backbone interact. energy: -0.002 local terms energy: -164.084168 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -537.171231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.171231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.694130 (E_RNA) where: Base-Base interactions energy: -379.370 where: short stacking energy: -149.027 Base-Backbone interact. energy: -0.002 local terms energy: -158.559480 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -530.990330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.990330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.233317 (E_RNA) where: Base-Base interactions energy: -372.848 where: short stacking energy: -144.389 Base-Backbone interact. energy: 0.861 local terms energy: -159.245494 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -48.464 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: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -523.368282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.368282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.802512 (E_RNA) where: Base-Base interactions energy: -368.596 where: short stacking energy: -150.906 Base-Backbone interact. energy: -0.023 local terms energy: -155.183395 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -503.259893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.259893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.591281 (E_RNA) where: Base-Base interactions energy: -355.079 where: short stacking energy: -136.296 Base-Backbone interact. energy: -0.005 local terms energy: -148.506982 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -43.057 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -500.835371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.835371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.957005 (E_RNA) where: Base-Base interactions energy: -360.616 where: short stacking energy: -137.868 Base-Backbone interact. energy: -0.005 local terms energy: -140.336235 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -43.924 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -482.128348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.128348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.605843 (E_RNA) where: Base-Base interactions energy: -337.015 where: short stacking energy: -129.335 Base-Backbone interact. energy: -0.038 local terms energy: -146.553032 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 1.477 (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: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -464.403222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.403222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.450316 (E_RNA) where: Base-Base interactions energy: -320.158 where: short stacking energy: -120.138 Base-Backbone interact. energy: -0.798 local terms energy: -147.600766 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -390.193237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.193237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.106395 (E_RNA) where: Base-Base interactions energy: -291.119 where: short stacking energy: -109.529 Base-Backbone interact. energy: -0.236 local terms energy: -105.751316 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -27.215 Dist. restrs. and SS energy: 6.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -547.826586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.826586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.031005 (E_RNA) where: Base-Base interactions energy: -388.410 where: short stacking energy: -152.911 Base-Backbone interact. energy: -0.002 local terms energy: -159.618648 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -539.344702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.344702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.112103 (E_RNA) where: Base-Base interactions energy: -377.094 where: short stacking energy: -150.331 Base-Backbone interact. energy: -0.405 local terms energy: -162.613227 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -49.944 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: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -536.575942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.575942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.730311 (E_RNA) where: Base-Base interactions energy: -382.028 where: short stacking energy: -147.347 Base-Backbone interact. energy: -0.001 local terms energy: -155.770870 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -522.906365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.906365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.096963 (E_RNA) where: Base-Base interactions energy: -376.995 where: short stacking energy: -144.520 Base-Backbone interact. energy: -0.000 local terms energy: -146.343316 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.191 (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: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -515.310339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.310339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.516211 (E_RNA) where: Base-Base interactions energy: -379.993 where: short stacking energy: -151.581 Base-Backbone interact. energy: -0.196 local terms energy: -135.327506 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -486.509119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.509119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.859678 (E_RNA) where: Base-Base interactions energy: -339.717 where: short stacking energy: -125.863 Base-Backbone interact. energy: -0.006 local terms energy: -147.137027 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -38.272 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: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -494.888542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.888542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.135005 (E_RNA) where: Base-Base interactions energy: -350.766 where: short stacking energy: -128.871 Base-Backbone interact. energy: -0.001 local terms energy: -144.367912 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -472.424627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.424627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.557409 (E_RNA) where: Base-Base interactions energy: -345.599 where: short stacking energy: -125.592 Base-Backbone interact. energy: -0.201 local terms energy: -130.812209 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -464.837088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.837088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.304072 (E_RNA) where: Base-Base interactions energy: -334.181 where: short stacking energy: -125.121 Base-Backbone interact. energy: -0.001 local terms energy: -132.161857 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -415.968223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.968223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.106665 (E_RNA) where: Base-Base interactions energy: -294.403 where: short stacking energy: -104.441 Base-Backbone interact. energy: 0.001 local terms energy: -123.704163 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -29.149 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -551.974459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.974459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.119531 (E_RNA) where: Base-Base interactions energy: -381.258 where: short stacking energy: -149.930 Base-Backbone interact. energy: -0.000 local terms energy: -171.067404 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -548.060473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.060473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.376742 (E_RNA) where: Base-Base interactions energy: -387.012 where: short stacking energy: -154.298 Base-Backbone interact. energy: -0.010 local terms energy: -161.354116 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -536.287645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.287645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.417488 (E_RNA) where: Base-Base interactions energy: -376.179 where: short stacking energy: -147.566 Base-Backbone interact. energy: -0.000 local terms energy: -160.237680 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -47.261 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: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -513.073588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.073588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.482179 (E_RNA) where: Base-Base interactions energy: -363.488 where: short stacking energy: -142.749 Base-Backbone interact. energy: -0.314 local terms energy: -150.120165 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -44.468 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -515.977918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.977918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.295299 (E_RNA) where: Base-Base interactions energy: -363.326 where: short stacking energy: -144.063 Base-Backbone interact. energy: -0.006 local terms energy: -152.963316 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -48.195 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: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -482.786005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.786005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.533973 (E_RNA) where: Base-Base interactions energy: -346.057 where: short stacking energy: -131.948 Base-Backbone interact. energy: -0.001 local terms energy: -137.475904 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -467.014747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.014747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.653418 (E_RNA) where: Base-Base interactions energy: -341.572 where: short stacking energy: -122.499 Base-Backbone interact. energy: -0.109 local terms energy: -133.475823 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 5.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.504 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -478.178412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.178412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.635045 (E_RNA) where: Base-Base interactions energy: -351.873 where: short stacking energy: -131.684 Base-Backbone interact. energy: -0.014 local terms energy: -127.309785 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -474.120621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.120621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.645146 (E_RNA) where: Base-Base interactions energy: -349.123 where: short stacking energy: -127.927 Base-Backbone interact. energy: -0.004 local terms energy: -125.951862 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -389.692672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.692672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.052999 (E_RNA) where: Base-Base interactions energy: -280.860 where: short stacking energy: -100.975 Base-Backbone interact. energy: -0.204 local terms energy: -110.989415 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -26.249 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -554.485960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.485960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.773205 (E_RNA) where: Base-Base interactions energy: -388.346 where: short stacking energy: -152.753 Base-Backbone interact. energy: -0.002 local terms energy: -166.425119 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -539.590083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.590083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.714598 (E_RNA) where: Base-Base interactions energy: -385.096 where: short stacking energy: -150.471 Base-Backbone interact. energy: -0.012 local terms energy: -154.606867 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -531.689870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.689870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.751938 (E_RNA) where: Base-Base interactions energy: -378.250 where: short stacking energy: -140.485 Base-Backbone interact. energy: -0.578 local terms energy: -152.923771 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -48.611 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: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -519.959426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.959426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.199080 (E_RNA) where: Base-Base interactions energy: -372.197 where: short stacking energy: -143.283 Base-Backbone interact. energy: -0.002 local terms energy: -148.000116 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -522.551513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.551513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.597191 (E_RNA) where: Base-Base interactions energy: -382.246 where: short stacking energy: -150.433 Base-Backbone interact. energy: 0.179 local terms energy: -140.530770 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -506.168203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.168203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.550515 (E_RNA) where: Base-Base interactions energy: -366.248 where: short stacking energy: -142.343 Base-Backbone interact. energy: -0.002 local terms energy: -140.300472 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -44.467 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: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -481.757963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.757963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.093494 (E_RNA) where: Base-Base interactions energy: -346.614 where: short stacking energy: -142.438 Base-Backbone interact. energy: 0.831 local terms energy: -140.310184 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -44.273 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -497.376177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.376177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.705423 (E_RNA) where: Base-Base interactions energy: -355.207 where: short stacking energy: -144.725 Base-Backbone interact. energy: -0.326 local terms energy: -142.172405 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -444.673930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.673930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.593949 (E_RNA) where: Base-Base interactions energy: -328.367 where: short stacking energy: -119.512 Base-Backbone interact. energy: -0.342 local terms energy: -119.373322 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -396.643410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.643410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.717975 (E_RNA) where: Base-Base interactions energy: -288.960 where: short stacking energy: -97.874 Base-Backbone interact. energy: 3.866 local terms energy: -114.624204 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -32.927 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -548.714221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.714221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.918100 (E_RNA) where: Base-Base interactions energy: -380.698 where: short stacking energy: -152.210 Base-Backbone interact. energy: -0.829 local terms energy: -167.390700 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -546.548687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.548687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.688009 (E_RNA) where: Base-Base interactions energy: -383.175 where: short stacking energy: -147.044 Base-Backbone interact. energy: -0.007 local terms energy: -163.505845 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -51.900 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: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -538.029747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.029747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.189126 (E_RNA) where: Base-Base interactions energy: -380.183 where: short stacking energy: -149.913 Base-Backbone interact. energy: 0.203 local terms energy: -158.209328 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -50.631 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: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -528.900341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.900341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.556235 (E_RNA) where: Base-Base interactions energy: -369.124 where: short stacking energy: -143.391 Base-Backbone interact. energy: -0.240 local terms energy: -160.191609 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -47.983 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: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -517.073775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.073775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.467534 (E_RNA) where: Base-Base interactions energy: -360.552 where: short stacking energy: -138.993 Base-Backbone interact. energy: -0.023 local terms energy: -156.892170 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -514.271265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.271265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.484084 (E_RNA) where: Base-Base interactions energy: -369.720 where: short stacking energy: -141.716 Base-Backbone interact. energy: -0.720 local terms energy: -144.044248 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -46.273 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: 80 Temperature: 1.200000 Total energy: -491.295974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.295974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.402084 (E_RNA) where: Base-Base interactions energy: -350.971 where: short stacking energy: -133.434 Base-Backbone interact. energy: -0.074 local terms energy: -140.357461 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -474.462052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.462052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.428682 (E_RNA) where: Base-Base interactions energy: -344.839 where: short stacking energy: -121.134 Base-Backbone interact. energy: -0.032 local terms energy: -132.557204 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -488.125470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.125470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.642260 (E_RNA) where: Base-Base interactions energy: -349.594 where: short stacking energy: -138.655 Base-Backbone interact. energy: -0.249 local terms energy: -138.799886 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -408.384395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.384395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.259662 (E_RNA) where: Base-Base interactions energy: -299.530 where: short stacking energy: -101.061 Base-Backbone interact. energy: -0.489 local terms energy: -110.240536 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -29.207 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -544.701171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.701171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.803366 (E_RNA) where: Base-Base interactions energy: -384.116 where: short stacking energy: -150.918 Base-Backbone interact. energy: -0.000 local terms energy: -160.687530 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -46.721 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: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -547.127656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.127656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.273364 (E_RNA) where: Base-Base interactions energy: -380.716 where: short stacking energy: -149.130 Base-Backbone interact. energy: -0.042 local terms energy: -166.515248 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -524.945756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.945756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.239181 (E_RNA) where: Base-Base interactions energy: -372.491 where: short stacking energy: -139.896 Base-Backbone interact. energy: -0.649 local terms energy: -152.100035 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -46.374 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: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -534.830479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.830479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.139968 (E_RNA) where: Base-Base interactions energy: -377.762 where: short stacking energy: -148.129 Base-Backbone interact. energy: -0.049 local terms energy: -157.328711 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -513.867482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.867482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.096126 (E_RNA) where: Base-Base interactions energy: -370.318 where: short stacking energy: -145.619 Base-Backbone interact. energy: -0.034 local terms energy: -143.744016 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -46.471 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: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -508.301950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.301950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.528955 (E_RNA) where: Base-Base interactions energy: -366.135 where: short stacking energy: -140.392 Base-Backbone interact. energy: -0.251 local terms energy: -142.142879 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -44.784 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: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -497.394924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.394924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.851365 (E_RNA) where: Base-Base interactions energy: -358.401 where: short stacking energy: -132.791 Base-Backbone interact. energy: -0.044 local terms energy: -139.406601 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -44.856 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -496.013879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.013879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.379588 (E_RNA) where: Base-Base interactions energy: -362.235 where: short stacking energy: -141.347 Base-Backbone interact. energy: -0.484 local terms energy: -135.122560 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: 0.366 (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: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -449.811649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.811649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.222324 (E_RNA) where: Base-Base interactions energy: -317.405 where: short stacking energy: -118.884 Base-Backbone interact. energy: 1.330 local terms energy: -137.147616 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 3.411 (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: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -400.327467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.327467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.756196 (E_RNA) where: Base-Base interactions energy: -296.447 where: short stacking energy: -114.955 Base-Backbone interact. energy: 0.827 local terms energy: -108.136562 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -29.294 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -541.706351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.706351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.816446 (E_RNA) where: Base-Base interactions energy: -372.801 where: short stacking energy: -139.112 Base-Backbone interact. energy: -0.005 local terms energy: -169.010207 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -49.860 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: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -540.699859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.699859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.052248 (E_RNA) where: Base-Base interactions energy: -371.565 where: short stacking energy: -149.002 Base-Backbone interact. energy: -0.161 local terms energy: -169.325621 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -534.422494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.422494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.537949 (E_RNA) where: Base-Base interactions energy: -383.435 where: short stacking energy: -147.829 Base-Backbone interact. energy: -0.006 local terms energy: -151.097097 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -45.811 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: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -531.575761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.575761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.683369 (E_RNA) where: Base-Base interactions energy: -373.594 where: short stacking energy: -147.612 Base-Backbone interact. energy: -0.002 local terms energy: -158.087444 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -510.905824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.905824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.176778 (E_RNA) where: Base-Base interactions energy: -366.708 where: short stacking energy: -140.164 Base-Backbone interact. energy: -0.085 local terms energy: -144.383688 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -511.101201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.101201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.318259 (E_RNA) where: Base-Base interactions energy: -359.431 where: short stacking energy: -140.675 Base-Backbone interact. energy: -0.006 local terms energy: -151.881214 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -43.788 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: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -510.811429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.811429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.160673 (E_RNA) where: Base-Base interactions energy: -367.658 where: short stacking energy: -138.827 Base-Backbone interact. energy: -0.117 local terms energy: -143.386483 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -44.571 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: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -494.810011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.810011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.934051 (E_RNA) where: Base-Base interactions energy: -351.389 where: short stacking energy: -132.212 Base-Backbone interact. energy: -0.088 local terms energy: -143.456586 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -419.709885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.709885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.889284 (E_RNA) where: Base-Base interactions energy: -300.303 where: short stacking energy: -112.568 Base-Backbone interact. energy: -0.932 local terms energy: -124.654721 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 6.179 (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: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -438.758798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.758798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.533543 (E_RNA) where: Base-Base interactions energy: -316.485 where: short stacking energy: -121.911 Base-Backbone interact. energy: -0.002 local terms energy: -127.136524 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -546.763798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.763798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.154781 (E_RNA) where: Base-Base interactions energy: -389.912 where: short stacking energy: -152.329 Base-Backbone interact. energy: -0.003 local terms energy: -157.240555 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -48.897 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: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -537.136186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.136186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.257843 (E_RNA) where: Base-Base interactions energy: -384.525 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.013 local terms energy: -152.720478 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -48.750 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: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -526.999532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.999532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.180761 (E_RNA) where: Base-Base interactions energy: -374.235 where: short stacking energy: -142.732 Base-Backbone interact. energy: -0.078 local terms energy: -152.868272 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -45.229 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: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -541.254894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.254894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.374077 (E_RNA) where: Base-Base interactions energy: -386.513 where: short stacking energy: -156.222 Base-Backbone interact. energy: -0.001 local terms energy: -155.159163 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -506.962316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.962316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.132244 (E_RNA) where: Base-Base interactions energy: -364.794 where: short stacking energy: -144.185 Base-Backbone interact. energy: -0.007 local terms energy: -142.330811 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -46.534 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: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -525.206803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.206803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.291562 (E_RNA) where: Base-Base interactions energy: -362.946 where: short stacking energy: -140.466 Base-Backbone interact. energy: -0.005 local terms energy: -162.340887 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -48.578 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: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -484.193330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.193330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.780647 (E_RNA) where: Base-Base interactions energy: -352.833 where: short stacking energy: -132.901 Base-Backbone interact. energy: -0.083 local terms energy: -131.864936 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -517.323598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.323598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.774072 (E_RNA) where: Base-Base interactions energy: -368.336 where: short stacking energy: -145.779 Base-Backbone interact. energy: -0.044 local terms energy: -149.393855 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -47.683 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: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -413.592594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.592594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.204998 (E_RNA) where: Base-Base interactions energy: -302.334 where: short stacking energy: -114.734 Base-Backbone interact. energy: -0.205 local terms energy: -114.665748 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -30.544 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -481.941159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.941159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.189976 (E_RNA) where: Base-Base interactions energy: -349.621 where: short stacking energy: -140.359 Base-Backbone interact. energy: -0.123 local terms energy: -132.445670 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -44.130 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: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -537.217460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.217460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.478051 (E_RNA) where: Base-Base interactions energy: -380.468 where: short stacking energy: -151.507 Base-Backbone interact. energy: -0.124 local terms energy: -156.900154 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -535.687937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.687937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.182114 (E_RNA) where: Base-Base interactions energy: -386.323 where: short stacking energy: -152.799 Base-Backbone interact. energy: -0.002 local terms energy: -149.856864 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -49.569 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: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -533.855966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.855966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.686237 (E_RNA) where: Base-Base interactions energy: -374.047 where: short stacking energy: -154.405 Base-Backbone interact. energy: 0.118 local terms energy: -160.757747 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -534.851989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.851989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.172604 (E_RNA) where: Base-Base interactions energy: -381.902 where: short stacking energy: -145.205 Base-Backbone interact. energy: -0.005 local terms energy: -153.264690 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -46.643 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: 84 Temperature: 1.100000 Total energy: -539.882419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.882419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.309426 (E_RNA) where: Base-Base interactions energy: -376.471 where: short stacking energy: -152.171 Base-Backbone interact. energy: -0.292 local terms energy: -163.546298 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -52.211 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -513.249141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.249141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.816679 (E_RNA) where: Base-Base interactions energy: -375.031 where: short stacking energy: -147.409 Base-Backbone interact. energy: -0.028 local terms energy: -138.757810 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -497.985118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.985118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.229003 (E_RNA) where: Base-Base interactions energy: -356.719 where: short stacking energy: -135.107 Base-Backbone interact. energy: -0.005 local terms energy: -141.504301 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -488.182591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.182591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.691624 (E_RNA) where: Base-Base interactions energy: -347.419 where: short stacking energy: -132.660 Base-Backbone interact. energy: -0.179 local terms energy: -141.902939 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -494.835588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.835588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.066476 (E_RNA) where: Base-Base interactions energy: -360.394 where: short stacking energy: -137.088 Base-Backbone interact. energy: -0.006 local terms energy: -134.666372 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -375.688374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.688374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.810679 (E_RNA) where: Base-Base interactions energy: -265.443 where: short stacking energy: -94.675 Base-Backbone interact. energy: -0.195 local terms energy: -119.172749 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -24.744 Dist. restrs. and SS energy: 9.122 (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: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -551.498538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.498538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.599579 (E_RNA) where: Base-Base interactions energy: -387.338 where: short stacking energy: -153.218 Base-Backbone interact. energy: -0.045 local terms energy: -164.217428 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -536.593621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.593621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.764107 (E_RNA) where: Base-Base interactions energy: -371.138 where: short stacking energy: -143.804 Base-Backbone interact. energy: -0.000 local terms energy: -165.626037 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -47.434 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: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -530.140556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.140556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.592820 (E_RNA) where: Base-Base interactions energy: -378.945 where: short stacking energy: -149.705 Base-Backbone interact. energy: -0.004 local terms energy: -151.643925 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -531.885892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.885892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.195248 (E_RNA) where: Base-Base interactions energy: -377.164 where: short stacking energy: -141.265 Base-Backbone interact. energy: -0.001 local terms energy: -155.029964 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -45.865 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: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -519.356802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.356802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.776363 (E_RNA) where: Base-Base interactions energy: -372.491 where: short stacking energy: -151.221 Base-Backbone interact. energy: -0.494 local terms energy: -147.206566 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -524.824403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.824403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.591919 (E_RNA) where: Base-Base interactions energy: -380.229 where: short stacking energy: -150.959 Base-Backbone interact. energy: -0.046 local terms energy: -145.316414 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -47.961 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: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -486.215633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.215633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.581299 (E_RNA) where: Base-Base interactions energy: -343.213 where: short stacking energy: -127.984 Base-Backbone interact. energy: -0.319 local terms energy: -143.048935 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -41.962 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: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -488.175198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.175198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.856028 (E_RNA) where: Base-Base interactions energy: -344.493 where: short stacking energy: -131.078 Base-Backbone interact. energy: -0.122 local terms energy: -144.537676 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -43.359 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -488.419266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.419266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.848735 (E_RNA) where: Base-Base interactions energy: -350.142 where: short stacking energy: -131.430 Base-Backbone interact. energy: -0.013 local terms energy: -139.089440 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -367.637863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.637863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.743900 (E_RNA) where: Base-Base interactions energy: -262.153 where: short stacking energy: -91.538 Base-Backbone interact. energy: -0.056 local terms energy: -110.534809 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -23.049 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -544.844583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.844583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.495594 (E_RNA) where: Base-Base interactions energy: -385.304 where: short stacking energy: -156.281 Base-Backbone interact. energy: -0.002 local terms energy: -160.189044 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -47.030 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: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -542.184838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.184838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.236746 (E_RNA) where: Base-Base interactions energy: -386.562 where: short stacking energy: -155.188 Base-Backbone interact. energy: -0.019 local terms energy: -156.452792 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -539.533499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.533499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.812081 (E_RNA) where: Base-Base interactions energy: -376.979 where: short stacking energy: -149.346 Base-Backbone interact. energy: -0.005 local terms energy: -162.828626 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -513.437089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.437089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.974259 (E_RNA) where: Base-Base interactions energy: -359.806 where: short stacking energy: -138.135 Base-Backbone interact. energy: -0.007 local terms energy: -154.161005 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -46.860 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: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -517.870482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.870482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.166368 (E_RNA) where: Base-Base interactions energy: -365.382 where: short stacking energy: -147.719 Base-Backbone interact. energy: -0.008 local terms energy: -152.776015 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -48.514 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: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -505.192124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.192124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.556654 (E_RNA) where: Base-Base interactions energy: -350.033 where: short stacking energy: -124.338 Base-Backbone interact. energy: -0.557 local terms energy: -155.233426 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -483.120047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.120047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.347194 (E_RNA) where: Base-Base interactions energy: -345.421 where: short stacking energy: -128.965 Base-Backbone interact. energy: -0.142 local terms energy: -137.784285 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -39.316 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: 86 Temperature: 1.250000 Total energy: -476.605827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.605827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.487559 (E_RNA) where: Base-Base interactions energy: -348.230 where: short stacking energy: -131.395 Base-Backbone interact. energy: -0.229 local terms energy: -129.029264 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -491.387571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.387571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.011622 (E_RNA) where: Base-Base interactions energy: -350.914 where: short stacking energy: -136.450 Base-Backbone interact. energy: -0.344 local terms energy: -142.123065 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -45.245 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -367.779247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.779247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.745781 (E_RNA) where: Base-Base interactions energy: -273.295 where: short stacking energy: -87.623 Base-Backbone interact. energy: -0.446 local terms energy: -98.004902 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -23.769 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -550.593096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.593096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.914294 (E_RNA) where: Base-Base interactions energy: -391.469 where: short stacking energy: -145.459 Base-Backbone interact. energy: -0.029 local terms energy: -159.416392 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -534.048678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.048678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.277468 (E_RNA) where: Base-Base interactions energy: -376.828 where: short stacking energy: -148.498 Base-Backbone interact. energy: -0.001 local terms energy: -157.448567 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -540.856757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.856757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.306682 (E_RNA) where: Base-Base interactions energy: -377.430 where: short stacking energy: -148.458 Base-Backbone interact. energy: -0.003 local terms energy: -163.873947 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -523.837898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.837898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.938857 (E_RNA) where: Base-Base interactions energy: -362.340 where: short stacking energy: -137.146 Base-Backbone interact. energy: -0.012 local terms energy: -161.586133 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -34.744 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -45.938 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: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -529.357158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.357158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.701603 (E_RNA) where: Base-Base interactions energy: -382.511 where: short stacking energy: -148.849 Base-Backbone interact. energy: -0.002 local terms energy: -147.188721 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -496.922909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.922909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.451797 (E_RNA) where: Base-Base interactions energy: -358.678 where: short stacking energy: -144.548 Base-Backbone interact. energy: -0.055 local terms energy: -138.718962 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -47.954 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: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -469.226616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.226616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.420546 (E_RNA) where: Base-Base interactions energy: -346.479 where: short stacking energy: -128.254 Base-Backbone interact. energy: -0.156 local terms energy: -122.785458 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -490.042034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.042034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.364186 (E_RNA) where: Base-Base interactions energy: -357.037 where: short stacking energy: -133.028 Base-Backbone interact. energy: -0.098 local terms energy: -134.185939 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 0.322 (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: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -480.755984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.755984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.948631 (E_RNA) where: Base-Base interactions energy: -345.268 where: short stacking energy: -128.749 Base-Backbone interact. energy: -0.247 local terms energy: -135.433166 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -388.574437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.574437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.181417 (E_RNA) where: Base-Base interactions energy: -265.264 where: short stacking energy: -97.398 Base-Backbone interact. energy: -0.088 local terms energy: -128.097783 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -33.603 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -540.395375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.395375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.869591 (E_RNA) where: Base-Base interactions energy: -381.621 where: short stacking energy: -153.367 Base-Backbone interact. energy: -0.002 local terms energy: -159.246435 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -534.087212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.087212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.107828 (E_RNA) where: Base-Base interactions energy: -379.943 where: short stacking energy: -146.425 Base-Backbone interact. energy: -0.045 local terms energy: -154.120459 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -539.515271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.515271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.583261 (E_RNA) where: Base-Base interactions energy: -377.347 where: short stacking energy: -147.466 Base-Backbone interact. energy: -0.110 local terms energy: -162.126539 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -46.223 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: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -515.861914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.861914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.055859 (E_RNA) where: Base-Base interactions energy: -368.225 where: short stacking energy: -142.117 Base-Backbone interact. energy: -0.013 local terms energy: -147.818090 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -46.816 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: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -519.294023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.294023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.435466 (E_RNA) where: Base-Base interactions energy: -370.459 where: short stacking energy: -139.363 Base-Backbone interact. energy: -0.183 local terms energy: -148.793100 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -493.783540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.783540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.006116 (E_RNA) where: Base-Base interactions energy: -359.112 where: short stacking energy: -133.730 Base-Backbone interact. energy: -0.217 local terms energy: -136.266696 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -43.165 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -487.972920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.972920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.463435 (E_RNA) where: Base-Base interactions energy: -343.665 where: short stacking energy: -133.078 Base-Backbone interact. energy: -0.621 local terms energy: -146.253992 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.077 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -466.987104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.987104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.890957 (E_RNA) where: Base-Base interactions energy: -339.151 where: short stacking energy: -123.305 Base-Backbone interact. energy: 0.416 local terms energy: -129.155966 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -480.467157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.467157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.778747 (E_RNA) where: Base-Base interactions energy: -350.013 where: short stacking energy: -130.694 Base-Backbone interact. energy: -0.511 local terms energy: -130.254741 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -363.052519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.052519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.908610 (E_RNA) where: Base-Base interactions energy: -251.803 where: short stacking energy: -87.698 Base-Backbone interact. energy: -0.176 local terms energy: -121.928838 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -23.038 Dist. restrs. and SS energy: 10.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -531.566701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.566701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.843837 (E_RNA) where: Base-Base interactions energy: -375.305 where: short stacking energy: -143.897 Base-Backbone interact. energy: -0.022 local terms energy: -157.381308 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -538.769177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.769177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.974635 (E_RNA) where: Base-Base interactions energy: -381.976 where: short stacking energy: -147.366 Base-Backbone interact. energy: -0.015 local terms energy: -156.983940 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -46.117 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: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -530.793310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.793310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.031072 (E_RNA) where: Base-Base interactions energy: -379.377 where: short stacking energy: -148.341 Base-Backbone interact. energy: -0.008 local terms energy: -151.645647 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -520.942058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.942058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.139399 (E_RNA) where: Base-Base interactions energy: -364.499 where: short stacking energy: -142.984 Base-Backbone interact. energy: -0.001 local terms energy: -156.638566 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -510.760262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.760262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.945568 (E_RNA) where: Base-Base interactions energy: -363.761 where: short stacking energy: -136.152 Base-Backbone interact. energy: -0.170 local terms energy: -147.015201 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -489.045413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.045413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.918031 (E_RNA) where: Base-Base interactions energy: -348.248 where: short stacking energy: -130.100 Base-Backbone interact. energy: -0.058 local terms energy: -141.612027 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -45.597 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: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -499.298630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.298630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.653074 (E_RNA) where: Base-Base interactions energy: -350.918 where: short stacking energy: -128.682 Base-Backbone interact. energy: 0.928 local terms energy: -149.663123 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -44.327 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -476.974031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.974031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.328798 (E_RNA) where: Base-Base interactions energy: -349.418 where: short stacking energy: -133.818 Base-Backbone interact. energy: -0.002 local terms energy: -127.908363 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -46.394 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: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -476.293790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.293790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.768273 (E_RNA) where: Base-Base interactions energy: -353.228 where: short stacking energy: -131.789 Base-Backbone interact. energy: -0.007 local terms energy: -123.533178 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -332.462986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.462986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.364161 (E_RNA) where: Base-Base interactions energy: -242.407 where: short stacking energy: -98.626 Base-Backbone interact. energy: -0.282 local terms energy: -111.674958 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -18.125 Dist. restrs. and SS energy: 21.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -537.845077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.845077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.234942 (E_RNA) where: Base-Base interactions energy: -381.035 where: short stacking energy: -148.739 Base-Backbone interact. energy: -0.062 local terms energy: -157.796624 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -538.837020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.837020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.076726 (E_RNA) where: Base-Base interactions energy: -383.068 where: short stacking energy: -148.223 Base-Backbone interact. energy: -0.017 local terms energy: -155.991276 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -536.280078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.280078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.489250 (E_RNA) where: Base-Base interactions energy: -375.128 where: short stacking energy: -145.752 Base-Backbone interact. energy: -0.066 local terms energy: -161.294454 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -47.174 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: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -530.612370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.612370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.028632 (E_RNA) where: Base-Base interactions energy: -381.608 where: short stacking energy: -156.222 Base-Backbone interact. energy: -0.001 local terms energy: -149.420342 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -49.166 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: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -514.853118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.853118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.268311 (E_RNA) where: Base-Base interactions energy: -364.385 where: short stacking energy: -146.229 Base-Backbone interact. energy: -0.009 local terms energy: -150.874363 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -45.002 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: 90 Temperature: 1.150000 Total energy: -504.521315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.521315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.801808 (E_RNA) where: Base-Base interactions energy: -361.959 where: short stacking energy: -138.836 Base-Backbone interact. energy: -0.145 local terms energy: -142.698318 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -491.791454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.791454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.149951 (E_RNA) where: Base-Base interactions energy: -356.351 where: short stacking energy: -135.451 Base-Backbone interact. energy: -0.041 local terms energy: -136.644772 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -491.216531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.216531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.599295 (E_RNA) where: Base-Base interactions energy: -352.127 where: short stacking energy: -129.306 Base-Backbone interact. energy: -0.053 local terms energy: -139.419707 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -23.437 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: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -457.900045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.900045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.446393 (E_RNA) where: Base-Base interactions energy: -332.912 where: short stacking energy: -122.543 Base-Backbone interact. energy: -0.100 local terms energy: -125.434342 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -38.096 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: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -341.543463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.543463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.048016 (E_RNA) where: Base-Base interactions energy: -243.417 where: short stacking energy: -97.150 Base-Backbone interact. energy: 1.107 local terms energy: -109.737985 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 10.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -536.517681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.517681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.729579 (E_RNA) where: Base-Base interactions energy: -373.160 where: short stacking energy: -141.291 Base-Backbone interact. energy: -0.123 local terms energy: -164.053570 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: 0.212 (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: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -542.622160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.622160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.825110 (E_RNA) where: Base-Base interactions energy: -390.265 where: short stacking energy: -154.832 Base-Backbone interact. energy: -0.014 local terms energy: -152.546730 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -520.643328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.643328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.801452 (E_RNA) where: Base-Base interactions energy: -365.345 where: short stacking energy: -137.311 Base-Backbone interact. energy: -0.004 local terms energy: -155.452625 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -515.783650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.783650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.067989 (E_RNA) where: Base-Base interactions energy: -366.378 where: short stacking energy: -139.952 Base-Backbone interact. energy: -0.024 local terms energy: -149.666206 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -520.517136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.517136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.880369 (E_RNA) where: Base-Base interactions energy: -368.636 where: short stacking energy: -149.193 Base-Backbone interact. energy: -0.023 local terms energy: -152.221369 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -46.881 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: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -497.151336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.151336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.808094 (E_RNA) where: Base-Base interactions energy: -350.142 where: short stacking energy: -135.071 Base-Backbone interact. energy: -0.643 local terms energy: -147.023631 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -48.220 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: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -496.041851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.041851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.952295 (E_RNA) where: Base-Base interactions energy: -356.934 where: short stacking energy: -139.677 Base-Backbone interact. energy: -0.002 local terms energy: -140.016762 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -478.233212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.233212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.394631 (E_RNA) where: Base-Base interactions energy: -347.222 where: short stacking energy: -131.038 Base-Backbone interact. energy: -0.052 local terms energy: -131.121140 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -487.742671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.742671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.310945 (E_RNA) where: Base-Base interactions energy: -355.083 where: short stacking energy: -138.521 Base-Backbone interact. energy: -0.205 local terms energy: -133.022998 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -44.422 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: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -368.085508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.085508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.042123 (E_RNA) where: Base-Base interactions energy: -260.293 where: short stacking energy: -96.482 Base-Backbone interact. energy: -0.574 local terms energy: -110.175311 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -29.735 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -546.425026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.425026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.196119 (E_RNA) where: Base-Base interactions energy: -382.535 where: short stacking energy: -143.566 Base-Backbone interact. energy: -0.389 local terms energy: -164.272691 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -539.056814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.056814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.446447 (E_RNA) where: Base-Base interactions energy: -381.351 where: short stacking energy: -149.354 Base-Backbone interact. energy: -0.023 local terms energy: -158.072928 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -520.627141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.627141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.837050 (E_RNA) where: Base-Base interactions energy: -369.184 where: short stacking energy: -142.013 Base-Backbone interact. energy: -0.004 local terms energy: -151.648759 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -46.467 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: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -535.951650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.951650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.983508 (E_RNA) where: Base-Base interactions energy: -378.952 where: short stacking energy: -142.631 Base-Backbone interact. energy: -0.382 local terms energy: -156.649486 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -499.909039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.909039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.050365 (E_RNA) where: Base-Base interactions energy: -369.225 where: short stacking energy: -139.684 Base-Backbone interact. energy: -0.043 local terms energy: -131.782255 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -44.869 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -511.228379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.228379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.916517 (E_RNA) where: Base-Base interactions energy: -363.315 where: short stacking energy: -143.110 Base-Backbone interact. energy: -0.007 local terms energy: -148.594393 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -48.604 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: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -490.899963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.899963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.503575 (E_RNA) where: Base-Base interactions energy: -353.618 where: short stacking energy: -134.187 Base-Backbone interact. energy: -0.003 local terms energy: -137.883302 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -489.264441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.264441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.766882 (E_RNA) where: Base-Base interactions energy: -343.142 where: short stacking energy: -137.553 Base-Backbone interact. energy: -0.028 local terms energy: -146.597490 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -44.074 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -482.553978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.553978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.664665 (E_RNA) where: Base-Base interactions energy: -354.153 where: short stacking energy: -137.341 Base-Backbone interact. energy: 0.958 local terms energy: -129.468965 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -43.542 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: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -362.483242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.483242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.806793 (E_RNA) where: Base-Base interactions energy: -265.208 where: short stacking energy: -98.931 Base-Backbone interact. energy: -0.274 local terms energy: -104.324524 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -24.702 Dist. restrs. and SS energy: 7.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -539.962943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.962943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.020129 (E_RNA) where: Base-Base interactions energy: -385.792 where: short stacking energy: -151.761 Base-Backbone interact. energy: -0.043 local terms energy: -154.878572 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.057 (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: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -542.776720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.776720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.108641 (E_RNA) where: Base-Base interactions energy: -376.259 where: short stacking energy: -146.506 Base-Backbone interact. energy: -0.001 local terms energy: -166.848531 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -48.686 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: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -537.363673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.363673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.009804 (E_RNA) where: Base-Base interactions energy: -381.462 where: short stacking energy: -150.839 Base-Backbone interact. energy: -0.003 local terms energy: -156.545685 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -48.104 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: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -510.283157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.283157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.617953 (E_RNA) where: Base-Base interactions energy: -366.331 where: short stacking energy: -140.478 Base-Backbone interact. energy: -0.478 local terms energy: -144.302097 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -529.936263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.936263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.128388 (E_RNA) where: Base-Base interactions energy: -375.040 where: short stacking energy: -151.166 Base-Backbone interact. energy: -0.639 local terms energy: -154.449714 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -49.896 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: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -512.724631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.724631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.183249 (E_RNA) where: Base-Base interactions energy: -370.708 where: short stacking energy: -146.823 Base-Backbone interact. energy: -0.002 local terms energy: -142.963143 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -498.715967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.715967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.925619 (E_RNA) where: Base-Base interactions energy: -345.460 where: short stacking energy: -129.951 Base-Backbone interact. energy: -0.017 local terms energy: -153.448232 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -489.305283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.305283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.487633 (E_RNA) where: Base-Base interactions energy: -348.496 where: short stacking energy: -127.511 Base-Backbone interact. energy: -0.001 local terms energy: -141.067619 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -484.444969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.444969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.100711 (E_RNA) where: Base-Base interactions energy: -352.177 where: short stacking energy: -129.952 Base-Backbone interact. energy: -0.128 local terms energy: -132.795889 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -373.225055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.225055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.606750 (E_RNA) where: Base-Base interactions energy: -263.216 where: short stacking energy: -110.010 Base-Backbone interact. energy: -0.047 local terms energy: -117.343781 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -28.722 Dist. restrs. and SS energy: 7.382 (S_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: -555.146910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.146910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.200274 (E_RNA) where: Base-Base interactions energy: -386.551 where: short stacking energy: -158.306 Base-Backbone interact. energy: -0.001 local terms energy: -168.649175 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -51.937 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -535.616842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.616842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.892520 (E_RNA) where: Base-Base interactions energy: -375.873 where: short stacking energy: -148.193 Base-Backbone interact. energy: -0.001 local terms energy: -160.054002 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -526.349490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.349490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.771359 (E_RNA) where: Base-Base interactions energy: -378.161 where: short stacking energy: -151.178 Base-Backbone interact. energy: -0.027 local terms energy: -148.696883 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -526.548436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.548436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.957543 (E_RNA) where: Base-Base interactions energy: -373.841 where: short stacking energy: -144.400 Base-Backbone interact. energy: -0.001 local terms energy: -153.115697 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -48.185 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: 94 Temperature: 1.100000 Total energy: -530.613693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.613693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.960806 (E_RNA) where: Base-Base interactions energy: -378.092 where: short stacking energy: -144.235 Base-Backbone interact. energy: -0.006 local terms energy: -152.862282 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -512.307719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.307719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.211668 (E_RNA) where: Base-Base interactions energy: -365.380 where: short stacking energy: -145.798 Base-Backbone interact. energy: -0.241 local terms energy: -147.590434 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -45.158 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -498.744186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.744186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.652567 (E_RNA) where: Base-Base interactions energy: -352.789 where: short stacking energy: -134.054 Base-Backbone interact. energy: 0.248 local terms energy: -147.111627 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -45.550 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: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -491.945050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.945050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.620612 (E_RNA) where: Base-Base interactions energy: -364.951 where: short stacking energy: -135.204 Base-Backbone interact. energy: -0.233 local terms energy: -127.436712 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -48.508 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: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -469.624983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.624983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.871349 (E_RNA) where: Base-Base interactions energy: -339.052 where: short stacking energy: -128.457 Base-Backbone interact. energy: -0.495 local terms energy: -130.324104 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -377.117020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.117020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.415259 (E_RNA) where: Base-Base interactions energy: -284.147 where: short stacking energy: -96.320 Base-Backbone interact. energy: -0.071 local terms energy: -99.196760 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -25.360 Dist. restrs. and SS energy: 6.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -545.837517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.837517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.996120 (E_RNA) where: Base-Base interactions energy: -382.429 where: short stacking energy: -151.375 Base-Backbone interact. energy: -0.076 local terms energy: -163.491282 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -49.342 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: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -541.938781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.938781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.081359 (E_RNA) where: Base-Base interactions energy: -381.186 where: short stacking energy: -150.297 Base-Backbone interact. energy: -0.085 local terms energy: -161.103601 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -513.098071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.098071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.373257 (E_RNA) where: Base-Base interactions energy: -373.561 where: short stacking energy: -142.090 Base-Backbone interact. energy: -0.312 local terms energy: -139.513555 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -524.079190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.079190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.530143 (E_RNA) where: Base-Base interactions energy: -380.663 where: short stacking energy: -149.072 Base-Backbone interact. energy: -0.003 local terms energy: -144.681186 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -508.239753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.239753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.334183 (E_RNA) where: Base-Base interactions energy: -362.117 where: short stacking energy: -138.935 Base-Backbone interact. energy: -0.004 local terms energy: -146.213691 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -42.849 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -506.404847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.404847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.302768 (E_RNA) where: Base-Base interactions energy: -360.323 where: short stacking energy: -138.110 Base-Backbone interact. energy: -0.316 local terms energy: -146.663393 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -44.053 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: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -500.140017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.140017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.364094 (E_RNA) where: Base-Base interactions energy: -345.978 where: short stacking energy: -140.081 Base-Backbone interact. energy: -0.007 local terms energy: -154.378928 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -501.413432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.413432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.812160 (E_RNA) where: Base-Base interactions energy: -352.667 where: short stacking energy: -141.909 Base-Backbone interact. energy: -0.125 local terms energy: -149.020106 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -482.463352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.463352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.149318 (E_RNA) where: Base-Base interactions energy: -346.817 where: short stacking energy: -128.377 Base-Backbone interact. energy: -0.646 local terms energy: -136.018086 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -401.509073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.509073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.985423 (E_RNA) where: Base-Base interactions energy: -283.875 where: short stacking energy: -109.929 Base-Backbone interact. energy: -0.679 local terms energy: -122.430801 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 5.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -543.223539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.223539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.581855 (E_RNA) where: Base-Base interactions energy: -379.277 where: short stacking energy: -146.677 Base-Backbone interact. energy: -0.190 local terms energy: -165.566021 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -546.969727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.969727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.200150 (E_RNA) where: Base-Base interactions energy: -382.107 where: short stacking energy: -158.866 Base-Backbone interact. energy: -0.004 local terms energy: -165.088673 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -53.144 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -535.562332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.562332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.871339 (E_RNA) where: Base-Base interactions energy: -381.161 where: short stacking energy: -153.390 Base-Backbone interact. energy: 0.327 local terms energy: -155.259376 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -516.344315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.344315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.750780 (E_RNA) where: Base-Base interactions energy: -373.753 where: short stacking energy: -143.009 Base-Backbone interact. energy: -0.285 local terms energy: -143.869148 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -524.457545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.457545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.849871 (E_RNA) where: Base-Base interactions energy: -370.534 where: short stacking energy: -145.026 Base-Backbone interact. energy: -0.217 local terms energy: -154.195699 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: 0.392 (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: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -513.065102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.065102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.278172 (E_RNA) where: Base-Base interactions energy: -370.018 where: short stacking energy: -136.813 Base-Backbone interact. energy: -0.001 local terms energy: -143.258463 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -498.022263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.022263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.871480 (E_RNA) where: Base-Base interactions energy: -354.164 where: short stacking energy: -141.564 Base-Backbone interact. energy: -0.696 local terms energy: -144.011774 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -44.896 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: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -482.912511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.912511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.302457 (E_RNA) where: Base-Base interactions energy: -351.479 where: short stacking energy: -133.531 Base-Backbone interact. energy: 3.264 local terms energy: -135.087547 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -478.427968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.427968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.590819 (E_RNA) where: Base-Base interactions energy: -329.575 where: short stacking energy: -131.445 Base-Backbone interact. energy: -0.003 local terms energy: -150.012549 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -431.705318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.705318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.645408 (E_RNA) where: Base-Base interactions energy: -312.024 where: short stacking energy: -116.060 Base-Backbone interact. energy: 0.519 local terms energy: -123.639658 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -33.646 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -553.378103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.378103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.496550 (E_RNA) where: Base-Base interactions energy: -393.385 where: short stacking energy: -156.001 Base-Backbone interact. energy: -0.001 local terms energy: -160.110537 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -50.435 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: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -547.872101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.872101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.464642 (E_RNA) where: Base-Base interactions energy: -379.738 where: short stacking energy: -148.371 Base-Backbone interact. energy: -0.240 local terms energy: -168.486538 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -47.123 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: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -523.651593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.651593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.175188 (E_RNA) where: Base-Base interactions energy: -370.719 where: short stacking energy: -142.570 Base-Backbone interact. energy: -0.027 local terms energy: -153.428909 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -528.900864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.900864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.319832 (E_RNA) where: Base-Base interactions energy: -379.285 where: short stacking energy: -154.964 Base-Backbone interact. energy: -0.009 local terms energy: -151.054864 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -519.239951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.239951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.802550 (E_RNA) where: Base-Base interactions energy: -367.500 where: short stacking energy: -138.585 Base-Backbone interact. energy: -0.003 local terms energy: -152.378907 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -511.364821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.364821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.517356 (E_RNA) where: Base-Base interactions energy: -372.838 where: short stacking energy: -145.509 Base-Backbone interact. energy: -0.033 local terms energy: -138.646288 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -503.896432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.896432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.396639 (E_RNA) where: Base-Base interactions energy: -353.275 where: short stacking energy: -134.734 Base-Backbone interact. energy: -0.001 local terms energy: -151.119730 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -497.002931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.002931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.281599 (E_RNA) where: Base-Base interactions energy: -358.775 where: short stacking energy: -136.807 Base-Backbone interact. energy: -0.113 local terms energy: -138.393548 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -455.590290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.590290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.218811 (E_RNA) where: Base-Base interactions energy: -324.919 where: short stacking energy: -123.943 Base-Backbone interact. energy: 0.648 local terms energy: -131.947804 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -413.910449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.910449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.650025 (E_RNA) where: Base-Base interactions energy: -305.545 where: short stacking energy: -116.929 Base-Backbone interact. energy: 0.107 local terms energy: -112.212791 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -13.675 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -32.895 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -553.302625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.302625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.439186 (E_RNA) where: Base-Base interactions energy: -388.847 where: short stacking energy: -158.021 Base-Backbone interact. energy: -0.018 local terms energy: -164.574555 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -546.552314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.552314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.742337 (E_RNA) where: Base-Base interactions energy: -378.074 where: short stacking energy: -147.327 Base-Backbone interact. energy: 0.212 local terms energy: -168.880310 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -50.827 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: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -528.314545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.314545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.691022 (E_RNA) where: Base-Base interactions energy: -372.791 where: short stacking energy: -141.320 Base-Backbone interact. energy: -0.005 local terms energy: -155.895622 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -527.655065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.655065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.389073 (E_RNA) where: Base-Base interactions energy: -373.405 where: short stacking energy: -145.435 Base-Backbone interact. energy: -0.002 local terms energy: -154.982554 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -511.058428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.058428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.494200 (E_RNA) where: Base-Base interactions energy: -369.368 where: short stacking energy: -147.874 Base-Backbone interact. energy: -0.307 local terms energy: -141.819430 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -490.845600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.845600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.208473 (E_RNA) where: Base-Base interactions energy: -361.528 where: short stacking energy: -138.768 Base-Backbone interact. energy: -0.670 local terms energy: -129.010614 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -497.709875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.709875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.361413 (E_RNA) where: Base-Base interactions energy: -362.130 where: short stacking energy: -138.674 Base-Backbone interact. energy: -0.168 local terms energy: -136.062669 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -484.858330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.858330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.573883 (E_RNA) where: Base-Base interactions energy: -347.129 where: short stacking energy: -132.913 Base-Backbone interact. energy: -0.031 local terms energy: -138.413872 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -408.521618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.521618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.592802 (E_RNA) where: Base-Base interactions energy: -290.314 where: short stacking energy: -115.280 Base-Backbone interact. energy: 4.099 local terms energy: -127.378328 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -448.832121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.832121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.613816 (E_RNA) where: Base-Base interactions energy: -320.532 where: short stacking energy: -122.995 Base-Backbone interact. energy: -0.013 local terms energy: -130.069514 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -557.150113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.150113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.325644 (E_RNA) where: Base-Base interactions energy: -394.623 where: short stacking energy: -157.350 Base-Backbone interact. energy: -0.020 local terms energy: -162.682890 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -49.995 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: 99 Temperature: 0.950000 Total energy: -534.359257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.359257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.623939 (E_RNA) where: Base-Base interactions energy: -379.129 where: short stacking energy: -150.949 Base-Backbone interact. energy: 0.253 local terms energy: -156.643751 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -528.108823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.108823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.475177 (E_RNA) where: Base-Base interactions energy: -376.992 where: short stacking energy: -144.987 Base-Backbone interact. energy: -0.034 local terms energy: -153.789058 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.340 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -529.237133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.237133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.300218 (E_RNA) where: Base-Base interactions energy: -372.029 where: short stacking energy: -148.121 Base-Backbone interact. energy: -0.022 local terms energy: -158.249234 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -516.840166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.840166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.490032 (E_RNA) where: Base-Base interactions energy: -371.304 where: short stacking energy: -146.461 Base-Backbone interact. energy: -0.371 local terms energy: -145.815660 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -496.603813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.603813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.933882 (E_RNA) where: Base-Base interactions energy: -349.782 where: short stacking energy: -130.490 Base-Backbone interact. energy: -0.001 local terms energy: -147.151485 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -504.805547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.805547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.287921 (E_RNA) where: Base-Base interactions energy: -355.850 where: short stacking energy: -141.176 Base-Backbone interact. energy: -0.014 local terms energy: -149.716653 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -429.919997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.919997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.208724 (E_RNA) where: Base-Base interactions energy: -299.812 where: short stacking energy: -107.698 Base-Backbone interact. energy: -0.874 local terms energy: -132.522058 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -488.528344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.528344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.121590 (E_RNA) where: Base-Base interactions energy: -353.232 where: short stacking energy: -131.985 Base-Backbone interact. energy: -0.003 local terms energy: -135.885877 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -467.134856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.134856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.734869 (E_RNA) where: Base-Base interactions energy: -337.676 where: short stacking energy: -128.483 Base-Backbone interact. energy: -0.334 local terms energy: -129.724758 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -549.355907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.355907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.469137 (E_RNA) where: Base-Base interactions energy: -382.615 where: short stacking energy: -148.809 Base-Backbone interact. energy: -0.003 local terms energy: -166.851361 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -538.823142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.823142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.907318 (E_RNA) where: Base-Base interactions energy: -383.411 where: short stacking energy: -146.731 Base-Backbone interact. energy: -0.000 local terms energy: -155.495669 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -533.669544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.669544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.020915 (E_RNA) where: Base-Base interactions energy: -383.254 where: short stacking energy: -155.354 Base-Backbone interact. energy: -0.005 local terms energy: -150.761381 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -523.974247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.974247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.325417 (E_RNA) where: Base-Base interactions energy: -377.608 where: short stacking energy: -145.721 Base-Backbone interact. energy: -0.013 local terms energy: -147.557211 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -511.086280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.086280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.370866 (E_RNA) where: Base-Base interactions energy: -369.544 where: short stacking energy: -143.796 Base-Backbone interact. energy: -0.058 local terms energy: -141.769322 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -47.268 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: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -503.960336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.960336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.995538 (E_RNA) where: Base-Base interactions energy: -355.711 where: short stacking energy: -139.653 Base-Backbone interact. energy: -0.001 local terms energy: -149.283598 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -42.662 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: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -499.296781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.296781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.575915 (E_RNA) where: Base-Base interactions energy: -343.562 where: short stacking energy: -128.356 Base-Backbone interact. energy: -0.086 local terms energy: -155.927070 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -444.496078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.496078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.955667 (E_RNA) where: Base-Base interactions energy: -321.512 where: short stacking energy: -124.446 Base-Backbone interact. energy: -0.265 local terms energy: -124.178837 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -33.524 Dist. restrs. and SS energy: 1.460 (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: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -491.572535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.572535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.913385 (E_RNA) where: Base-Base interactions energy: -347.593 where: short stacking energy: -135.540 Base-Backbone interact. energy: -0.003 local terms energy: -144.606302 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -469.678009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.678009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.000458 (E_RNA) where: Base-Base interactions energy: -348.083 where: short stacking energy: -130.572 Base-Backbone interact. energy: -0.007 local terms energy: -121.910319 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -41.052 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: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -541.786730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.786730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.857740 (E_RNA) where: Base-Base interactions energy: -377.316 where: short stacking energy: -148.590 Base-Backbone interact. energy: -0.410 local terms energy: -164.912624 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -533.141533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.141533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.408880 (E_RNA) where: Base-Base interactions energy: -372.828 where: short stacking energy: -142.310 Base-Backbone interact. energy: -0.004 local terms energy: -160.577514 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -524.168933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.168933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.822921 (E_RNA) where: Base-Base interactions energy: -374.331 where: short stacking energy: -143.409 Base-Backbone interact. energy: -0.470 local terms energy: -150.021258 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -44.559 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: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -521.622722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.622722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.894118 (E_RNA) where: Base-Base interactions energy: -375.331 where: short stacking energy: -147.466 Base-Backbone interact. energy: -0.273 local terms energy: -146.290383 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -44.149 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: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -518.492102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.492102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.037244 (E_RNA) where: Base-Base interactions energy: -369.981 where: short stacking energy: -143.709 Base-Backbone interact. energy: -0.038 local terms energy: -149.807098 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -513.678579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.678579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.179472 (E_RNA) where: Base-Base interactions energy: -364.898 where: short stacking energy: -144.411 Base-Backbone interact. energy: -0.080 local terms energy: -149.201994 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -495.544138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.544138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.931627 (E_RNA) where: Base-Base interactions energy: -361.956 where: short stacking energy: -142.613 Base-Backbone interact. energy: -0.003 local terms energy: -133.972366 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -46.943 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: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -504.665441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.665441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.103744 (E_RNA) where: Base-Base interactions energy: -357.780 where: short stacking energy: -136.696 Base-Backbone interact. energy: -0.005 local terms energy: -147.318795 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -48.809 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: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -428.920056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.920056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.634335 (E_RNA) where: Base-Base interactions energy: -290.045 where: short stacking energy: -114.280 Base-Backbone interact. energy: -1.420 local terms energy: -143.169437 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 5.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -472.943966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.943966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.407516 (E_RNA) where: Base-Base interactions energy: -340.875 where: short stacking energy: -130.578 Base-Backbone interact. energy: -0.001 local terms energy: -132.531481 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -541.653829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.653829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.882675 (E_RNA) where: Base-Base interactions energy: -376.581 where: short stacking energy: -143.552 Base-Backbone interact. energy: -0.007 local terms energy: -165.293964 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -544.500877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.500877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.804703 (E_RNA) where: Base-Base interactions energy: -375.680 where: short stacking energy: -140.146 Base-Backbone interact. energy: -0.519 local terms energy: -168.605992 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -516.636372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.636372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.898987 (E_RNA) where: Base-Base interactions energy: -362.556 where: short stacking energy: -136.803 Base-Backbone interact. energy: 1.256 local terms energy: -155.599296 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -526.811427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.811427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.873814 (E_RNA) where: Base-Base interactions energy: -373.756 where: short stacking energy: -154.640 Base-Backbone interact. energy: -0.001 local terms energy: -153.116463 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -511.811765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.811765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.176703 (E_RNA) where: Base-Base interactions energy: -360.777 where: short stacking energy: -145.088 Base-Backbone interact. energy: -0.595 local terms energy: -150.805126 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -506.826058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.826058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.762160 (E_RNA) where: Base-Base interactions energy: -365.729 where: short stacking energy: -140.953 Base-Backbone interact. energy: -0.761 local terms energy: -142.899932 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -503.813919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.813919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.106304 (E_RNA) where: Base-Base interactions energy: -358.950 where: short stacking energy: -132.277 Base-Backbone interact. energy: -0.173 local terms energy: -145.708777 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -488.129822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.129822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.639054 (E_RNA) where: Base-Base interactions energy: -360.309 where: short stacking energy: -135.399 Base-Backbone interact. energy: 1.943 local terms energy: -130.884136 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -463.819624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.819624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.032778 (E_RNA) where: Base-Base interactions energy: -319.486 where: short stacking energy: -121.351 Base-Backbone interact. energy: -0.003 local terms energy: -145.543231 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -384.637963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.637963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.534261 (E_RNA) where: Base-Base interactions energy: -284.227 where: short stacking energy: -108.952 Base-Backbone interact. energy: -0.624 local terms energy: -106.683128 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 6.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -551.693621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.693621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.985165 (E_RNA) where: Base-Base interactions energy: -388.832 where: short stacking energy: -158.359 Base-Backbone interact. energy: -0.026 local terms energy: -163.126835 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -48.058 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: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -538.327833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.327833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.607673 (E_RNA) where: Base-Base interactions energy: -373.546 where: short stacking energy: -145.299 Base-Backbone interact. energy: -0.006 local terms energy: -165.055316 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -532.869070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.869070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.169613 (E_RNA) where: Base-Base interactions energy: -373.397 where: short stacking energy: -143.211 Base-Backbone interact. energy: -0.044 local terms energy: -159.728942 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -510.311355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.311355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.963241 (E_RNA) where: Base-Base interactions energy: -362.489 where: short stacking energy: -140.926 Base-Backbone interact. energy: -0.216 local terms energy: -148.258187 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -521.007254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.007254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.174599 (E_RNA) where: Base-Base interactions energy: -364.884 where: short stacking energy: -140.703 Base-Backbone interact. energy: -0.157 local terms energy: -156.133641 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -496.260127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.260127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.104398 (E_RNA) where: Base-Base interactions energy: -344.133 where: short stacking energy: -132.001 Base-Backbone interact. energy: -0.083 local terms energy: -152.887833 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -43.884 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: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -512.640639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.640639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.796677 (E_RNA) where: Base-Base interactions energy: -373.211 where: short stacking energy: -140.371 Base-Backbone interact. energy: 0.452 local terms energy: -140.038196 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -489.349940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.349940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.733403 (E_RNA) where: Base-Base interactions energy: -346.529 where: short stacking energy: -137.117 Base-Backbone interact. energy: -0.001 local terms energy: -143.202682 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -45.884 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: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -464.800762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.800762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.234673 (E_RNA) where: Base-Base interactions energy: -334.925 where: short stacking energy: -129.278 Base-Backbone interact. energy: -0.421 local terms energy: -129.888879 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -365.957600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.957600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.431379 (E_RNA) where: Base-Base interactions energy: -260.301 where: short stacking energy: -96.560 Base-Backbone interact. energy: 1.301 local terms energy: -114.452535 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -27.523 Dist. restrs. and SS energy: 7.474 (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: 104 Temperature: 0.900000 Total energy: -546.697230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.697230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.018694 (E_RNA) where: Base-Base interactions energy: -380.662 where: short stacking energy: -152.781 Base-Backbone interact. energy: -0.166 local terms energy: -166.190069 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -547.121838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.121838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.203408 (E_RNA) where: Base-Base interactions energy: -394.273 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.002 local terms energy: -153.356683 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -536.037166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.037166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.472139 (E_RNA) where: Base-Base interactions energy: -377.111 where: short stacking energy: -153.353 Base-Backbone interact. energy: -0.038 local terms energy: -159.323230 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -510.067586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.067586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.293159 (E_RNA) where: Base-Base interactions energy: -362.437 where: short stacking energy: -139.542 Base-Backbone interact. energy: -0.328 local terms energy: -147.527813 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -42.816 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: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -518.753885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.753885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.312558 (E_RNA) where: Base-Base interactions energy: -358.601 where: short stacking energy: -143.817 Base-Backbone interact. energy: -0.003 local terms energy: -160.709252 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -514.850617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.850617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.430190 (E_RNA) where: Base-Base interactions energy: -368.216 where: short stacking energy: -146.329 Base-Backbone interact. energy: -0.094 local terms energy: -147.119915 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -50.921 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: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -498.346132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.346132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.764449 (E_RNA) where: Base-Base interactions energy: -353.137 where: short stacking energy: -138.790 Base-Backbone interact. energy: -0.070 local terms energy: -145.557131 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -511.112191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.112191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.294768 (E_RNA) where: Base-Base interactions energy: -362.390 where: short stacking energy: -143.821 Base-Backbone interact. energy: -0.196 local terms energy: -148.907320 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -470.246201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.246201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.398960 (E_RNA) where: Base-Base interactions energy: -343.179 where: short stacking energy: -127.681 Base-Backbone interact. energy: -0.497 local terms energy: -126.723516 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -44.551 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: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -392.454739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.454739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.894351 (E_RNA) where: Base-Base interactions energy: -293.588 where: short stacking energy: -111.931 Base-Backbone interact. energy: 2.355 local terms energy: -109.809907 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -29.670 Dist. restrs. and SS energy: 7.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -547.853995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.853995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.357153 (E_RNA) where: Base-Base interactions energy: -385.709 where: short stacking energy: -151.466 Base-Backbone interact. energy: -0.046 local terms energy: -162.602202 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -48.057 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: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -538.945161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.945161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.174361 (E_RNA) where: Base-Base interactions energy: -379.863 where: short stacking energy: -145.003 Base-Backbone interact. energy: 1.760 local terms energy: -161.071330 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -536.131202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.131202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.204449 (E_RNA) where: Base-Base interactions energy: -370.696 where: short stacking energy: -143.694 Base-Backbone interact. energy: -0.006 local terms energy: -166.496589 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -525.234716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.234716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.472404 (E_RNA) where: Base-Base interactions energy: -377.290 where: short stacking energy: -151.971 Base-Backbone interact. energy: -0.123 local terms energy: -148.752553 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -511.649807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.649807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.132794 (E_RNA) where: Base-Base interactions energy: -362.956 where: short stacking energy: -146.743 Base-Backbone interact. energy: 0.430 local terms energy: -149.607488 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -507.482606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.482606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.962110 (E_RNA) where: Base-Base interactions energy: -364.852 where: short stacking energy: -140.277 Base-Backbone interact. energy: -0.009 local terms energy: -143.100907 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -45.939 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: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -499.251054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.251054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.398478 (E_RNA) where: Base-Base interactions energy: -363.305 where: short stacking energy: -135.432 Base-Backbone interact. energy: 0.290 local terms energy: -138.851044 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -44.869 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.467 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -486.519446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.519446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.642617 (E_RNA) where: Base-Base interactions energy: -341.325 where: short stacking energy: -132.573 Base-Backbone interact. energy: 1.513 local terms energy: -147.830465 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -44.884 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: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -474.240510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.240510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.922614 (E_RNA) where: Base-Base interactions energy: -329.564 where: short stacking energy: -118.657 Base-Backbone interact. energy: -0.179 local terms energy: -145.872675 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -398.051084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.051084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.941139 (E_RNA) where: Base-Base interactions energy: -290.423 where: short stacking energy: -112.135 Base-Backbone interact. energy: -0.671 local terms energy: -111.765679 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -543.587787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.587787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.806066 (E_RNA) where: Base-Base interactions energy: -376.708 where: short stacking energy: -148.882 Base-Backbone interact. energy: -0.003 local terms energy: -167.095630 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -49.807 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: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -542.397007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.397007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.586477 (E_RNA) where: Base-Base interactions energy: -383.227 where: short stacking energy: -147.307 Base-Backbone interact. energy: -0.006 local terms energy: -159.352927 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -49.258 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: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -527.005909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.005909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.571938 (E_RNA) where: Base-Base interactions energy: -370.932 where: short stacking energy: -141.613 Base-Backbone interact. energy: -0.001 local terms energy: -156.638546 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -49.753 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: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -540.358219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.358219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.695488 (E_RNA) where: Base-Base interactions energy: -383.362 where: short stacking energy: -155.215 Base-Backbone interact. energy: -0.016 local terms energy: -157.317942 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -51.397 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: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -512.019769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.019769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.103776 (E_RNA) where: Base-Base interactions energy: -365.656 where: short stacking energy: -144.963 Base-Backbone interact. energy: -0.007 local terms energy: -146.440670 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -42.866 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: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -526.290263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.290263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.432103 (E_RNA) where: Base-Base interactions energy: -372.737 where: short stacking energy: -149.389 Base-Backbone interact. energy: -0.001 local terms energy: -153.694589 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -520.211978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.211978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.736066 (E_RNA) where: Base-Base interactions energy: -362.413 where: short stacking energy: -141.268 Base-Backbone interact. energy: -0.001 local terms energy: -158.322230 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -48.775 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: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -469.782974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.782974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.383406 (E_RNA) where: Base-Base interactions energy: -332.707 where: short stacking energy: -126.367 Base-Backbone interact. energy: -0.032 local terms energy: -137.644053 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -483.664349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.664349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.856229 (E_RNA) where: Base-Base interactions energy: -355.904 where: short stacking energy: -135.406 Base-Backbone interact. energy: -0.106 local terms energy: -129.571540 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -404.123314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.123314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.679002 (E_RNA) where: Base-Base interactions energy: -306.196 where: short stacking energy: -113.354 Base-Backbone interact. energy: -0.171 local terms energy: -100.311705 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -29.499 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -547.348716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.348716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.413393 (E_RNA) where: Base-Base interactions energy: -390.278 where: short stacking energy: -150.035 Base-Backbone interact. energy: -0.011 local terms energy: -157.850822 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -537.536831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.536831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.606386 (E_RNA) where: Base-Base interactions energy: -376.958 where: short stacking energy: -145.115 Base-Backbone interact. energy: -0.005 local terms energy: -161.686684 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -540.131110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.131110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.275630 (E_RNA) where: Base-Base interactions energy: -383.168 where: short stacking energy: -154.557 Base-Backbone interact. energy: -0.014 local terms energy: -159.744432 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.652 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -533.560673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.560673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.768983 (E_RNA) where: Base-Base interactions energy: -376.258 where: short stacking energy: -154.176 Base-Backbone interact. energy: -0.291 local terms energy: -157.251611 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -512.619806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.619806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.767630 (E_RNA) where: Base-Base interactions energy: -364.331 where: short stacking energy: -138.772 Base-Backbone interact. energy: -0.009 local terms energy: -148.428075 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -511.848934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.848934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.274451 (E_RNA) where: Base-Base interactions energy: -362.116 where: short stacking energy: -140.372 Base-Backbone interact. energy: -0.015 local terms energy: -150.143910 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -510.310519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.310519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.429388 (E_RNA) where: Base-Base interactions energy: -378.146 where: short stacking energy: -145.922 Base-Backbone interact. energy: -0.002 local terms energy: -132.281425 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -11.271 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -46.510 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: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -468.657771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.657771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.120734 (E_RNA) where: Base-Base interactions energy: -340.195 where: short stacking energy: -133.169 Base-Backbone interact. energy: -0.005 local terms energy: -128.921201 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -472.464553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.464553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.646714 (E_RNA) where: Base-Base interactions energy: -340.044 where: short stacking energy: -129.146 Base-Backbone interact. energy: 0.134 local terms energy: -132.736311 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -43.590 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: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -429.880099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.880099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.788671 (E_RNA) where: Base-Base interactions energy: -308.178 where: short stacking energy: -112.325 Base-Backbone interact. energy: -0.023 local terms energy: -125.692887 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -540.404037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.404037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.522854 (E_RNA) where: Base-Base interactions energy: -378.313 where: short stacking energy: -148.703 Base-Backbone interact. energy: -0.001 local terms energy: -162.209586 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -541.393056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.393056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.407766 (E_RNA) where: Base-Base interactions energy: -385.420 where: short stacking energy: -155.186 Base-Backbone interact. energy: -0.004 local terms energy: -155.984305 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -531.965618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.965618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.415772 (E_RNA) where: Base-Base interactions energy: -375.485 where: short stacking energy: -144.616 Base-Backbone interact. energy: -0.087 local terms energy: -156.844256 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -530.616325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.616325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.988313 (E_RNA) where: Base-Base interactions energy: -385.741 where: short stacking energy: -153.790 Base-Backbone interact. energy: -0.001 local terms energy: -148.743564 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.496 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -502.944341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.944341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.066211 (E_RNA) where: Base-Base interactions energy: -364.912 where: short stacking energy: -142.735 Base-Backbone interact. energy: -0.030 local terms energy: -138.124778 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -507.902257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.902257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.384056 (E_RNA) where: Base-Base interactions energy: -361.850 where: short stacking energy: -140.243 Base-Backbone interact. energy: -0.209 local terms energy: -146.325002 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -513.351068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.351068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.866988 (E_RNA) where: Base-Base interactions energy: -362.311 where: short stacking energy: -140.217 Base-Backbone interact. energy: -0.003 local terms energy: -151.552915 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -444.168902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.168902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.089116 (E_RNA) where: Base-Base interactions energy: -326.129 where: short stacking energy: -132.717 Base-Backbone interact. energy: 1.897 local terms energy: -123.856581 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -458.863239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.863239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.409562 (E_RNA) where: Base-Base interactions energy: -332.558 where: short stacking energy: -121.877 Base-Backbone interact. energy: -0.169 local terms energy: -126.682261 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -41.455 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: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -421.181326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.181326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.997413 (E_RNA) where: Base-Base interactions energy: -318.476 where: short stacking energy: -114.708 Base-Backbone interact. energy: -0.331 local terms energy: -103.191317 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -29.497 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -549.188705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.188705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.358153 (E_RNA) where: Base-Base interactions energy: -384.786 where: short stacking energy: -145.949 Base-Backbone interact. energy: -0.003 local terms energy: -164.568300 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -541.700430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.700430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.753633 (E_RNA) where: Base-Base interactions energy: -380.148 where: short stacking energy: -150.087 Base-Backbone interact. energy: -0.001 local terms energy: -161.603724 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -47.750 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: 109 Temperature: 1.000000 Total energy: -532.704498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.704498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.952306 (E_RNA) where: Base-Base interactions energy: -375.559 where: short stacking energy: -148.410 Base-Backbone interact. energy: -0.003 local terms energy: -157.778339 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -523.459285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.459285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.573900 (E_RNA) where: Base-Base interactions energy: -365.939 where: short stacking energy: -144.660 Base-Backbone interact. energy: -0.003 local terms energy: -157.631990 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -525.447412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.447412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.639547 (E_RNA) where: Base-Base interactions energy: -370.181 where: short stacking energy: -147.362 Base-Backbone interact. energy: -0.583 local terms energy: -154.875826 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -502.215082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.215082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.369238 (E_RNA) where: Base-Base interactions energy: -357.409 where: short stacking energy: -142.307 Base-Backbone interact. energy: -0.009 local terms energy: -144.951172 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -493.802054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.802054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.282783 (E_RNA) where: Base-Base interactions energy: -357.271 where: short stacking energy: -136.941 Base-Backbone interact. energy: -0.003 local terms energy: -138.009251 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -471.041384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.041384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.943016 (E_RNA) where: Base-Base interactions energy: -341.631 where: short stacking energy: -130.676 Base-Backbone interact. energy: -0.159 local terms energy: -130.153026 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -43.610 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -457.014086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.014086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.895872 (E_RNA) where: Base-Base interactions energy: -334.716 where: short stacking energy: -126.633 Base-Backbone interact. energy: -0.270 local terms energy: -129.909892 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 7.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -427.817042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.817042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.787062 (E_RNA) where: Base-Base interactions energy: -314.205 where: short stacking energy: -118.686 Base-Backbone interact. energy: 1.933 local terms energy: -120.515465 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 4.970 (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: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -545.506324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.506324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.665660 (E_RNA) where: Base-Base interactions energy: -382.961 where: short stacking energy: -155.844 Base-Backbone interact. energy: -0.634 local terms energy: -162.070138 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -48.903 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: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -541.024431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.024431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.471388 (E_RNA) where: Base-Base interactions energy: -377.067 where: short stacking energy: -150.912 Base-Backbone interact. energy: -0.002 local terms energy: -164.402746 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -528.711584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.711584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.141820 (E_RNA) where: Base-Base interactions energy: -381.941 where: short stacking energy: -149.286 Base-Backbone interact. energy: -0.008 local terms energy: -147.192167 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -44.639 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: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -527.223371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.223371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.712813 (E_RNA) where: Base-Base interactions energy: -376.739 where: short stacking energy: -146.172 Base-Backbone interact. energy: -0.001 local terms energy: -150.973294 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -515.414770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.414770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.162965 (E_RNA) where: Base-Base interactions energy: -372.429 where: short stacking energy: -143.150 Base-Backbone interact. energy: -0.003 local terms energy: -143.731434 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -512.219992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.219992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.894829 (E_RNA) where: Base-Base interactions energy: -366.063 where: short stacking energy: -145.911 Base-Backbone interact. energy: -0.001 local terms energy: -148.228306 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -492.776622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.776622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.035249 (E_RNA) where: Base-Base interactions energy: -354.148 where: short stacking energy: -133.539 Base-Backbone interact. energy: -0.636 local terms energy: -138.251108 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -48.357 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: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -470.038469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.038469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.491024 (E_RNA) where: Base-Base interactions energy: -339.331 where: short stacking energy: -130.114 Base-Backbone interact. energy: -0.058 local terms energy: -131.101766 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -458.966512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.966512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.370557 (E_RNA) where: Base-Base interactions energy: -324.635 where: short stacking energy: -123.663 Base-Backbone interact. energy: -0.072 local terms energy: -138.663372 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -415.291662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.291662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.060802 (E_RNA) where: Base-Base interactions energy: -295.915 where: short stacking energy: -117.875 Base-Backbone interact. energy: 2.208 local terms energy: -125.353910 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -38.218 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: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -542.979713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.979713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.263624 (E_RNA) where: Base-Base interactions energy: -375.059 where: short stacking energy: -144.870 Base-Backbone interact. energy: -0.003 local terms energy: -168.483385 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -546.544608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.544608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.636132 (E_RNA) where: Base-Base interactions energy: -387.504 where: short stacking energy: -157.499 Base-Backbone interact. energy: -0.296 local terms energy: -158.836039 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -538.705807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.705807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.124391 (E_RNA) where: Base-Base interactions energy: -383.168 where: short stacking energy: -151.909 Base-Backbone interact. energy: -0.002 local terms energy: -155.954465 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -541.561056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.561056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.665369 (E_RNA) where: Base-Base interactions energy: -383.948 where: short stacking energy: -151.470 Base-Backbone interact. energy: -0.002 local terms energy: -157.716083 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -517.168868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.168868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.899669 (E_RNA) where: Base-Base interactions energy: -363.619 where: short stacking energy: -142.397 Base-Backbone interact. energy: -0.544 local terms energy: -153.737297 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -502.147564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.147564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.286893 (E_RNA) where: Base-Base interactions energy: -355.459 where: short stacking energy: -132.504 Base-Backbone interact. energy: -0.047 local terms energy: -146.780952 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -41.120 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: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -483.508607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.508607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.181401 (E_RNA) where: Base-Base interactions energy: -347.079 where: short stacking energy: -133.354 Base-Backbone interact. energy: 0.210 local terms energy: -137.312358 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -466.042858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.042858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.367241 (E_RNA) where: Base-Base interactions energy: -339.841 where: short stacking energy: -125.083 Base-Backbone interact. energy: -0.291 local terms energy: -126.235096 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -490.700902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.700902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.481333 (E_RNA) where: Base-Base interactions energy: -351.607 where: short stacking energy: -137.511 Base-Backbone interact. energy: -0.048 local terms energy: -139.911963 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -434.256248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.256248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.220766 (E_RNA) where: Base-Base interactions energy: -327.790 where: short stacking energy: -116.039 Base-Backbone interact. energy: 1.639 local terms energy: -112.069385 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -33.427 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -552.475461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.475461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.700296 (E_RNA) where: Base-Base interactions energy: -384.994 where: short stacking energy: -151.144 Base-Backbone interact. energy: -0.003 local terms energy: -167.702813 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -539.354236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.354236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.778961 (E_RNA) where: Base-Base interactions energy: -374.366 where: short stacking energy: -144.949 Base-Backbone interact. energy: -0.192 local terms energy: -165.305878 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -532.855954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.855954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.954573 (E_RNA) where: Base-Base interactions energy: -373.190 where: short stacking energy: -140.475 Base-Backbone interact. energy: -0.020 local terms energy: -159.744253 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -47.638 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: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -535.962373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.962373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.120848 (E_RNA) where: Base-Base interactions energy: -376.993 where: short stacking energy: -148.448 Base-Backbone interact. energy: -0.063 local terms energy: -160.064502 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -505.340748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.340748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.780066 (E_RNA) where: Base-Base interactions energy: -358.113 where: short stacking energy: -136.884 Base-Backbone interact. energy: -0.001 local terms energy: -147.665558 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -43.925 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: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -502.891182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.891182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.214524 (E_RNA) where: Base-Base interactions energy: -361.248 where: short stacking energy: -138.388 Base-Backbone interact. energy: -0.002 local terms energy: -142.052335 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -503.486591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.486591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.820443 (E_RNA) where: Base-Base interactions energy: -361.932 where: short stacking energy: -141.128 Base-Backbone interact. energy: -0.002 local terms energy: -141.885753 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -46.059 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: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -472.352540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.352540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.894012 (E_RNA) where: Base-Base interactions energy: -337.586 where: short stacking energy: -129.021 Base-Backbone interact. energy: -0.008 local terms energy: -135.299386 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -487.175808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.175808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.333740 (E_RNA) where: Base-Base interactions energy: -357.360 where: short stacking energy: -142.991 Base-Backbone interact. energy: -0.024 local terms energy: -131.344147 where: bonds (distance) C4'-P energy: -9.066 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -394.497189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.497189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.801403 (E_RNA) where: Base-Base interactions energy: -290.362 where: short stacking energy: -111.070 Base-Backbone interact. energy: -0.021 local terms energy: -109.664431 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -564.595795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.595795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.739941 (E_RNA) where: Base-Base interactions energy: -395.137 where: short stacking energy: -158.583 Base-Backbone interact. energy: -0.001 local terms energy: -169.601622 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -50.843 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: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -546.264770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.264770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.451005 (E_RNA) where: Base-Base interactions energy: -385.120 where: short stacking energy: -151.949 Base-Backbone interact. energy: -0.398 local terms energy: -161.124752 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -528.239023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.239023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.487347 (E_RNA) where: Base-Base interactions energy: -369.826 where: short stacking energy: -141.563 Base-Backbone interact. energy: -0.004 local terms energy: -158.657682 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -50.434 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: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -520.773185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.773185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.247711 (E_RNA) where: Base-Base interactions energy: -376.029 where: short stacking energy: -145.917 Base-Backbone interact. energy: -0.048 local terms energy: -145.170520 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -48.466 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: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -522.084919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.084919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.208587 (E_RNA) where: Base-Base interactions energy: -370.265 where: short stacking energy: -147.057 Base-Backbone interact. energy: -0.002 local terms energy: -151.941821 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -500.081086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.081086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.407955 (E_RNA) where: Base-Base interactions energy: -359.530 where: short stacking energy: -136.415 Base-Backbone interact. energy: -0.001 local terms energy: -140.877251 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -40.638 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: 113 Temperature: 1.200000 Total energy: -510.478390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.478390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.732188 (E_RNA) where: Base-Base interactions energy: -370.160 where: short stacking energy: -143.988 Base-Backbone interact. energy: -0.165 local terms energy: -140.406972 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -493.496081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.496081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.147248 (E_RNA) where: Base-Base interactions energy: -352.681 where: short stacking energy: -132.774 Base-Backbone interact. energy: -0.004 local terms energy: -141.661976 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -474.333764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.333764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.747434 (E_RNA) where: Base-Base interactions energy: -348.351 where: short stacking energy: -135.119 Base-Backbone interact. energy: -0.239 local terms energy: -126.157575 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -41.113 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: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -381.494894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.494894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.402983 (E_RNA) where: Base-Base interactions energy: -283.235 where: short stacking energy: -92.475 Base-Backbone interact. energy: -0.221 local terms energy: -100.315072 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -29.463 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -548.378634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.378634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.663756 (E_RNA) where: Base-Base interactions energy: -387.767 where: short stacking energy: -148.228 Base-Backbone interact. energy: -0.008 local terms energy: -160.888998 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -549.416003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.416003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.467437 (E_RNA) where: Base-Base interactions energy: -392.140 where: short stacking energy: -155.488 Base-Backbone interact. energy: -0.000 local terms energy: -157.327023 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -49.467 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: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -537.034646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.034646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.304284 (E_RNA) where: Base-Base interactions energy: -374.973 where: short stacking energy: -149.589 Base-Backbone interact. energy: 0.519 local terms energy: -162.851107 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -48.126 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: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -536.235518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.235518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.594932 (E_RNA) where: Base-Base interactions energy: -389.283 where: short stacking energy: -151.965 Base-Backbone interact. energy: -0.004 local terms energy: -147.307844 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -511.393335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.393335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.505527 (E_RNA) where: Base-Base interactions energy: -374.073 where: short stacking energy: -140.755 Base-Backbone interact. energy: -0.249 local terms energy: -137.184172 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -42.584 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -504.490200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.490200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.080105 (E_RNA) where: Base-Base interactions energy: -359.308 where: short stacking energy: -139.510 Base-Backbone interact. energy: -0.142 local terms energy: -146.379601 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -506.915237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.915237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.182309 (E_RNA) where: Base-Base interactions energy: -363.324 where: short stacking energy: -140.649 Base-Backbone interact. energy: -0.238 local terms energy: -143.619929 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -500.657665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.657665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.907880 (E_RNA) where: Base-Base interactions energy: -358.618 where: short stacking energy: -140.416 Base-Backbone interact. energy: -0.028 local terms energy: -142.261800 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -478.974755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.974755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.470888 (E_RNA) where: Base-Base interactions energy: -354.442 where: short stacking energy: -130.717 Base-Backbone interact. energy: -0.068 local terms energy: -124.961084 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -44.852 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -401.795372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.795372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.208902 (E_RNA) where: Base-Base interactions energy: -295.598 where: short stacking energy: -103.345 Base-Backbone interact. energy: -1.156 local terms energy: -113.762800 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: 5.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.308 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -553.599562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.599562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.731967 (E_RNA) where: Base-Base interactions energy: -385.912 where: short stacking energy: -157.701 Base-Backbone interact. energy: -0.001 local terms energy: -170.528273 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.709 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -542.568900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.568900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.675609 (E_RNA) where: Base-Base interactions energy: -390.806 where: short stacking energy: -150.811 Base-Backbone interact. energy: -0.247 local terms energy: -151.622354 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -45.422 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: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -541.964715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.964715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.484352 (E_RNA) where: Base-Base interactions energy: -380.131 where: short stacking energy: -147.868 Base-Backbone interact. energy: -0.587 local terms energy: -164.170080 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.404 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -516.035297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.035297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.080442 (E_RNA) where: Base-Base interactions energy: -367.419 where: short stacking energy: -140.635 Base-Backbone interact. energy: -0.399 local terms energy: -148.262339 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -517.960396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.960396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.231684 (E_RNA) where: Base-Base interactions energy: -370.615 where: short stacking energy: -139.275 Base-Backbone interact. energy: -0.008 local terms energy: -147.608654 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -512.366108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.366108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.488340 (E_RNA) where: Base-Base interactions energy: -359.256 where: short stacking energy: -139.935 Base-Backbone interact. energy: -0.004 local terms energy: -153.610078 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -488.622582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.622582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.420391 (E_RNA) where: Base-Base interactions energy: -357.315 where: short stacking energy: -134.893 Base-Backbone interact. energy: -0.003 local terms energy: -133.167566 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -11.966 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -473.299677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.299677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.457904 (E_RNA) where: Base-Base interactions energy: -345.667 where: short stacking energy: -129.859 Base-Backbone interact. energy: -0.003 local terms energy: -127.787985 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -39.824 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: 115 Temperature: 1.300000 Total energy: -485.484962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.484962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.552657 (E_RNA) where: Base-Base interactions energy: -353.061 where: short stacking energy: -134.401 Base-Backbone interact. energy: -0.039 local terms energy: -132.452492 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -42.713 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: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -394.168395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.168395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.089570 (E_RNA) where: Base-Base interactions energy: -291.583 where: short stacking energy: -113.821 Base-Backbone interact. energy: 1.364 local terms energy: -111.319384 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -554.844709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.844709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.113978 (E_RNA) where: Base-Base interactions energy: -388.130 where: short stacking energy: -153.819 Base-Backbone interact. energy: -0.001 local terms energy: -167.323029 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -542.687306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.687306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.061627 (E_RNA) where: Base-Base interactions energy: -381.244 where: short stacking energy: -156.454 Base-Backbone interact. energy: -0.001 local terms energy: -161.816438 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -48.282 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: 116 Temperature: 1.000000 Total energy: -536.890320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.890320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.180359 (E_RNA) where: Base-Base interactions energy: -384.757 where: short stacking energy: -150.883 Base-Backbone interact. energy: -0.007 local terms energy: -152.416152 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -521.630302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.630302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.831526 (E_RNA) where: Base-Base interactions energy: -372.503 where: short stacking energy: -144.660 Base-Backbone interact. energy: -0.006 local terms energy: -149.322417 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -522.437840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.437840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.670112 (E_RNA) where: Base-Base interactions energy: -372.647 where: short stacking energy: -143.763 Base-Backbone interact. energy: -0.177 local terms energy: -149.845329 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -513.868430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.868430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.047118 (E_RNA) where: Base-Base interactions energy: -364.196 where: short stacking energy: -143.297 Base-Backbone interact. energy: -0.074 local terms energy: -149.776718 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -490.709994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.709994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.061482 (E_RNA) where: Base-Base interactions energy: -348.298 where: short stacking energy: -129.786 Base-Backbone interact. energy: -0.001 local terms energy: -142.762705 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -46.234 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: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -489.244912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.244912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.340541 (E_RNA) where: Base-Base interactions energy: -353.235 where: short stacking energy: -139.262 Base-Backbone interact. energy: 4.193 local terms energy: -141.298726 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -45.736 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: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -475.521880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.521880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.413016 (E_RNA) where: Base-Base interactions energy: -330.352 where: short stacking energy: -125.804 Base-Backbone interact. energy: -0.125 local terms energy: -145.935963 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -366.353916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.353916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.940029 (E_RNA) where: Base-Base interactions energy: -267.509 where: short stacking energy: -104.505 Base-Backbone interact. energy: -0.597 local terms energy: -109.833765 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 11.586 (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: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -551.543154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.543154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.700041 (E_RNA) where: Base-Base interactions energy: -392.553 where: short stacking energy: -153.445 Base-Backbone interact. energy: 0.197 local terms energy: -159.344045 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -551.231193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.231193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.603193 (E_RNA) where: Base-Base interactions energy: -382.694 where: short stacking energy: -156.242 Base-Backbone interact. energy: -0.010 local terms energy: -168.899563 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -531.005861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.005861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.182978 (E_RNA) where: Base-Base interactions energy: -376.964 where: short stacking energy: -151.801 Base-Backbone interact. energy: -0.034 local terms energy: -154.184925 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -48.042 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: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -526.197242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.197242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.358607 (E_RNA) where: Base-Base interactions energy: -376.092 where: short stacking energy: -146.241 Base-Backbone interact. energy: -0.131 local terms energy: -150.135739 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -516.242608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.242608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.569369 (E_RNA) where: Base-Base interactions energy: -372.914 where: short stacking energy: -147.953 Base-Backbone interact. energy: -0.016 local terms energy: -144.718434 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -510.422047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.422047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.640683 (E_RNA) where: Base-Base interactions energy: -364.629 where: short stacking energy: -135.953 Base-Backbone interact. energy: 0.305 local terms energy: -146.316603 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -502.185742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.185742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.782525 (E_RNA) where: Base-Base interactions energy: -365.913 where: short stacking energy: -144.423 Base-Backbone interact. energy: -0.001 local terms energy: -136.868213 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -486.457223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.457223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.769666 (E_RNA) where: Base-Base interactions energy: -360.136 where: short stacking energy: -144.188 Base-Backbone interact. energy: 1.165 local terms energy: -127.799242 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -48.659 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: 117 Temperature: 1.300000 Total energy: -476.918811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.918811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.306314 (E_RNA) where: Base-Base interactions energy: -345.762 where: short stacking energy: -135.530 Base-Backbone interact. energy: -0.010 local terms energy: -131.534390 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -382.471115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.471115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.552496 (E_RNA) where: Base-Base interactions energy: -289.361 where: short stacking energy: -105.984 Base-Backbone interact. energy: -0.333 local terms energy: -95.858099 where: bonds (distance) C4'-P energy: -10.207 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -27.522 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -540.989583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.989583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.131494 (E_RNA) where: Base-Base interactions energy: -385.240 where: short stacking energy: -149.206 Base-Backbone interact. energy: -0.022 local terms energy: -156.598189 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -535.370445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.370445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.724335 (E_RNA) where: Base-Base interactions energy: -378.960 where: short stacking energy: -152.516 Base-Backbone interact. energy: -0.002 local terms energy: -156.762651 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -534.101437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.101437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.241131 (E_RNA) where: Base-Base interactions energy: -378.698 where: short stacking energy: -147.722 Base-Backbone interact. energy: -0.003 local terms energy: -155.540221 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -525.943601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.943601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.190373 (E_RNA) where: Base-Base interactions energy: -363.828 where: short stacking energy: -142.700 Base-Backbone interact. energy: -0.000 local terms energy: -162.362347 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -46.175 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: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -519.125390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.125390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.516027 (E_RNA) where: Base-Base interactions energy: -362.020 where: short stacking energy: -140.636 Base-Backbone interact. energy: -0.068 local terms energy: -157.427870 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -511.352006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.352006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.557883 (E_RNA) where: Base-Base interactions energy: -365.176 where: short stacking energy: -135.454 Base-Backbone interact. energy: -0.029 local terms energy: -146.352530 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -494.411942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.411942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.831603 (E_RNA) where: Base-Base interactions energy: -356.798 where: short stacking energy: -137.137 Base-Backbone interact. energy: -0.077 local terms energy: -138.739849 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -479.331532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.331532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.636626 (E_RNA) where: Base-Base interactions energy: -352.717 where: short stacking energy: -132.218 Base-Backbone interact. energy: 0.293 local terms energy: -127.212665 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -451.380826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.380826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.357217 (E_RNA) where: Base-Base interactions energy: -316.879 where: short stacking energy: -119.216 Base-Backbone interact. energy: -0.313 local terms energy: -135.165155 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -387.610973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.610973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.163117 (E_RNA) where: Base-Base interactions energy: -284.235 where: short stacking energy: -107.179 Base-Backbone interact. energy: 2.283 local terms energy: -111.549772 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 5.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -546.145328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.145328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.632364 (E_RNA) where: Base-Base interactions energy: -381.884 where: short stacking energy: -157.107 Base-Backbone interact. energy: -0.001 local terms energy: -164.747432 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -48.732 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: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -541.097824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.097824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.419633 (E_RNA) where: Base-Base interactions energy: -384.814 where: short stacking energy: -153.566 Base-Backbone interact. energy: -0.002 local terms energy: -156.602872 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -48.625 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: 119 Temperature: 1.000000 Total energy: -537.179195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.179195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.627794 (E_RNA) where: Base-Base interactions energy: -373.308 where: short stacking energy: -143.711 Base-Backbone interact. energy: -0.021 local terms energy: -164.298901 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -49.364 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: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -531.527569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.527569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.863040 (E_RNA) where: Base-Base interactions energy: -374.175 where: short stacking energy: -151.965 Base-Backbone interact. energy: -0.005 local terms energy: -157.683440 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -522.831358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.831358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.157472 (E_RNA) where: Base-Base interactions energy: -376.599 where: short stacking energy: -148.362 Base-Backbone interact. energy: -0.003 local terms energy: -146.555922 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -522.331759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.331759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.967526 (E_RNA) where: Base-Base interactions energy: -362.328 where: short stacking energy: -139.229 Base-Backbone interact. energy: -0.005 local terms energy: -160.634700 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -494.085748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.085748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.700559 (E_RNA) where: Base-Base interactions energy: -358.454 where: short stacking energy: -136.253 Base-Backbone interact. energy: -0.062 local terms energy: -136.184958 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -44.355 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -483.656414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.656414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.829883 (E_RNA) where: Base-Base interactions energy: -352.775 where: short stacking energy: -131.713 Base-Backbone interact. energy: -0.001 local terms energy: -131.053671 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -11.850 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -46.976 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: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -486.895995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.895995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.178550 (E_RNA) where: Base-Base interactions energy: -348.192 where: short stacking energy: -138.489 Base-Backbone interact. energy: -0.353 local terms energy: -138.633731 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -395.483622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.483622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.654231 (E_RNA) where: Base-Base interactions energy: -285.536 where: short stacking energy: -115.371 Base-Backbone interact. energy: -0.607 local terms energy: -119.511033 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 10.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -552.019782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.019782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.594278 (E_RNA) where: Base-Base interactions energy: -384.262 where: short stacking energy: -155.053 Base-Backbone interact. energy: -0.003 local terms energy: -168.679690 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.574 (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: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -541.802469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.802469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.925875 (E_RNA) where: Base-Base interactions energy: -384.466 where: short stacking energy: -148.369 Base-Backbone interact. energy: -0.001 local terms energy: -157.459002 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -529.220081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.220081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.456403 (E_RNA) where: Base-Base interactions energy: -371.726 where: short stacking energy: -143.832 Base-Backbone interact. energy: -0.046 local terms energy: -157.684910 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -48.948 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: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -521.117710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.117710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.441074 (E_RNA) where: Base-Base interactions energy: -369.690 where: short stacking energy: -139.490 Base-Backbone interact. energy: -0.014 local terms energy: -152.322973 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -520.921311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.921311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.091988 (E_RNA) where: Base-Base interactions energy: -375.662 where: short stacking energy: -146.690 Base-Backbone interact. energy: -0.308 local terms energy: -146.122097 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -517.597316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.597316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.817592 (E_RNA) where: Base-Base interactions energy: -357.979 where: short stacking energy: -140.378 Base-Backbone interact. energy: -0.011 local terms energy: -159.827473 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -480.766666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.766666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.141722 (E_RNA) where: Base-Base interactions energy: -352.731 where: short stacking energy: -136.716 Base-Backbone interact. energy: -0.857 local terms energy: -127.553704 where: bonds (distance) C4'-P energy: -10.816 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -42.559 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -491.265151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.265151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.634987 (E_RNA) where: Base-Base interactions energy: -351.972 where: short stacking energy: -138.269 Base-Backbone interact. energy: -0.006 local terms energy: -139.656803 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -437.552466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.552466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.447976 (E_RNA) where: Base-Base interactions energy: -322.610 where: short stacking energy: -129.121 Base-Backbone interact. energy: -0.722 local terms energy: -116.116370 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -34.980 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: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -468.770560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.770560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.552751 (E_RNA) where: Base-Base interactions energy: -337.476 where: short stacking energy: -135.361 Base-Backbone interact. energy: -0.019 local terms energy: -132.315340 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 0.782 (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: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -552.912154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.912154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.170073 (E_RNA) where: Base-Base interactions energy: -380.322 where: short stacking energy: -152.287 Base-Backbone interact. energy: -0.003 local terms energy: -172.845078 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -544.992816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.992816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.176511 (E_RNA) where: Base-Base interactions energy: -384.887 where: short stacking energy: -144.392 Base-Backbone interact. energy: -0.001 local terms energy: -160.288960 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -534.054231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.054231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.457877 (E_RNA) where: Base-Base interactions energy: -376.145 where: short stacking energy: -154.355 Base-Backbone interact. energy: -0.004 local terms energy: -158.308026 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -531.672431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.672431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.089505 (E_RNA) where: Base-Base interactions energy: -369.290 where: short stacking energy: -141.164 Base-Backbone interact. energy: -0.380 local terms energy: -162.419307 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -516.041823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.041823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.588575 (E_RNA) where: Base-Base interactions energy: -367.926 where: short stacking energy: -142.970 Base-Backbone interact. energy: -0.042 local terms energy: -148.620339 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -501.651047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.651047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.518081 (E_RNA) where: Base-Base interactions energy: -361.778 where: short stacking energy: -142.965 Base-Backbone interact. energy: -0.011 local terms energy: -140.729061 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -498.551550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.551550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.407389 (E_RNA) where: Base-Base interactions energy: -347.814 where: short stacking energy: -138.298 Base-Backbone interact. energy: -0.004 local terms energy: -151.589089 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -45.687 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: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -493.337934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.337934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.700127 (E_RNA) where: Base-Base interactions energy: -355.265 where: short stacking energy: -136.863 Base-Backbone interact. energy: -0.284 local terms energy: -138.151157 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -430.028455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.028455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.121510 (E_RNA) where: Base-Base interactions energy: -319.035 where: short stacking energy: -115.661 Base-Backbone interact. energy: -0.045 local terms energy: -113.041932 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -36.002 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -461.003249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.003249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.539986 (E_RNA) where: Base-Base interactions energy: -334.660 where: short stacking energy: -129.180 Base-Backbone interact. energy: 1.462 local terms energy: -128.342053 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -550.442344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.442344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.820050 (E_RNA) where: Base-Base interactions energy: -386.465 where: short stacking energy: -154.842 Base-Backbone interact. energy: -0.001 local terms energy: -164.354464 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -51.579 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: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -541.963701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.963701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.404549 (E_RNA) where: Base-Base interactions energy: -388.026 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.046 local terms energy: -154.332677 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -49.646 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: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -529.575226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.575226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.851216 (E_RNA) where: Base-Base interactions energy: -381.291 where: short stacking energy: -149.906 Base-Backbone interact. energy: -0.062 local terms energy: -148.498157 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -46.271 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -532.866271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.866271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.085866 (E_RNA) where: Base-Base interactions energy: -368.631 where: short stacking energy: -144.706 Base-Backbone interact. energy: -0.022 local terms energy: -164.433547 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -520.896182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.896182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.512181 (E_RNA) where: Base-Base interactions energy: -365.644 where: short stacking energy: -145.345 Base-Backbone interact. energy: -0.008 local terms energy: -155.860725 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -517.930343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.930343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.380679 (E_RNA) where: Base-Base interactions energy: -358.763 where: short stacking energy: -136.669 Base-Backbone interact. energy: -0.006 local terms energy: -159.611706 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -49.407 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: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -506.157970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.157970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.211888 (E_RNA) where: Base-Base interactions energy: -354.389 where: short stacking energy: -148.565 Base-Backbone interact. energy: -0.018 local terms energy: -152.886087 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -481.867663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.867663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.245146 (E_RNA) where: Base-Base interactions energy: -339.527 where: short stacking energy: -122.846 Base-Backbone interact. energy: -0.021 local terms energy: -142.697292 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -43.141 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: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -494.162759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.162759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.752800 (E_RNA) where: Base-Base interactions energy: -354.239 where: short stacking energy: -140.927 Base-Backbone interact. energy: -0.004 local terms energy: -140.509724 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -44.854 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: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -440.314399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.314399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.769010 (E_RNA) where: Base-Base interactions energy: -323.598 where: short stacking energy: -114.769 Base-Backbone interact. energy: 3.165 local terms energy: -121.336217 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -32.588 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -550.511441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.511441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.527759 (E_RNA) where: Base-Base interactions energy: -386.353 where: short stacking energy: -149.079 Base-Backbone interact. energy: -0.144 local terms energy: -164.030758 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -539.267312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.267312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.755722 (E_RNA) where: Base-Base interactions energy: -377.385 where: short stacking energy: -149.649 Base-Backbone interact. energy: -0.012 local terms energy: -162.358572 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -46.155 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: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -529.802624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.802624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.983027 (E_RNA) where: Base-Base interactions energy: -386.365 where: short stacking energy: -150.866 Base-Backbone interact. energy: -0.014 local terms energy: -143.603759 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -526.915958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.915958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.450874 (E_RNA) where: Base-Base interactions energy: -371.711 where: short stacking energy: -141.860 Base-Backbone interact. energy: -0.058 local terms energy: -155.682070 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -45.841 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: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -520.183579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.183579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.617572 (E_RNA) where: Base-Base interactions energy: -370.475 where: short stacking energy: -146.209 Base-Backbone interact. energy: -0.014 local terms energy: -150.128193 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -515.545667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.545667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.869679 (E_RNA) where: Base-Base interactions energy: -369.400 where: short stacking energy: -147.729 Base-Backbone interact. energy: -0.006 local terms energy: -146.464000 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -48.567 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: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -493.693282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.693282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.145035 (E_RNA) where: Base-Base interactions energy: -344.899 where: short stacking energy: -132.753 Base-Backbone interact. energy: -0.178 local terms energy: -149.068563 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -45.691 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: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -495.486857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.486857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.210188 (E_RNA) where: Base-Base interactions energy: -353.495 where: short stacking energy: -139.569 Base-Backbone interact. energy: -0.001 local terms energy: -142.713825 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -45.375 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -473.756506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.756506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.299250 (E_RNA) where: Base-Base interactions energy: -349.607 where: short stacking energy: -128.002 Base-Backbone interact. energy: -0.426 local terms energy: -124.266389 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -43.629 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -449.362987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.362987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.928301 (E_RNA) where: Base-Base interactions energy: -321.039 where: short stacking energy: -116.852 Base-Backbone interact. energy: -0.215 local terms energy: -128.673573 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -43.378 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: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -548.090093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.090093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.559189 (E_RNA) where: Base-Base interactions energy: -388.717 where: short stacking energy: -160.152 Base-Backbone interact. energy: 0.231 local terms energy: -160.073150 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -49.507 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: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -543.600411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.600411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.765905 (E_RNA) where: Base-Base interactions energy: -382.969 where: short stacking energy: -154.543 Base-Backbone interact. energy: -0.005 local terms energy: -162.206895 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -541.216563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.216563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.623799 (E_RNA) where: Base-Base interactions energy: -377.878 where: short stacking energy: -147.496 Base-Backbone interact. energy: -0.000 local terms energy: -163.745945 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -515.117088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.117088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.245673 (E_RNA) where: Base-Base interactions energy: -359.287 where: short stacking energy: -132.959 Base-Backbone interact. energy: -0.095 local terms energy: -155.864276 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -42.195 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: 124 Temperature: 1.100000 Total energy: -514.334036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.334036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.901625 (E_RNA) where: Base-Base interactions energy: -366.300 where: short stacking energy: -146.063 Base-Backbone interact. energy: -0.002 local terms energy: -148.599532 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -48.324 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: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -517.483331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.483331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.906922 (E_RNA) where: Base-Base interactions energy: -361.541 where: short stacking energy: -139.418 Base-Backbone interact. energy: -0.566 local terms energy: -155.799877 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -504.801080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.801080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.637552 (E_RNA) where: Base-Base interactions energy: -364.209 where: short stacking energy: -147.251 Base-Backbone interact. energy: -0.002 local terms energy: -141.426190 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -489.674178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.674178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.671396 (E_RNA) where: Base-Base interactions energy: -350.622 where: short stacking energy: -126.102 Base-Backbone interact. energy: -0.066 local terms energy: -139.983389 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -474.454435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.454435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.855132 (E_RNA) where: Base-Base interactions energy: -353.275 where: short stacking energy: -131.012 Base-Backbone interact. energy: -0.115 local terms energy: -122.987733 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -470.661303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.661303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.855949 (E_RNA) where: Base-Base interactions energy: -330.010 where: short stacking energy: -122.900 Base-Backbone interact. energy: -0.018 local terms energy: -141.828187 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -550.015990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.015990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.579928 (E_RNA) where: Base-Base interactions energy: -386.287 where: short stacking energy: -149.143 Base-Backbone interact. energy: -0.001 local terms energy: -164.292456 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -51.512 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: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -544.608338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.608338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.014698 (E_RNA) where: Base-Base interactions energy: -383.567 where: short stacking energy: -157.824 Base-Backbone interact. energy: -0.054 local terms energy: -161.393712 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -528.623875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.623875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.874976 (E_RNA) where: Base-Base interactions energy: -378.320 where: short stacking energy: -149.136 Base-Backbone interact. energy: -0.001 local terms energy: -152.687653 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -514.086452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.086452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.806850 (E_RNA) where: Base-Base interactions energy: -363.250 where: short stacking energy: -138.678 Base-Backbone interact. energy: -0.046 local terms energy: -151.600747 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.720 (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: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -513.061258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.061258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.533765 (E_RNA) where: Base-Base interactions energy: -367.224 where: short stacking energy: -144.793 Base-Backbone interact. energy: -0.032 local terms energy: -146.277223 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -45.684 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: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -510.397646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.397646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.708441 (E_RNA) where: Base-Base interactions energy: -368.288 where: short stacking energy: -144.540 Base-Backbone interact. energy: -0.005 local terms energy: -142.415478 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -46.223 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: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -515.284654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.284654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.678078 (E_RNA) where: Base-Base interactions energy: -363.059 where: short stacking energy: -145.769 Base-Backbone interact. energy: -0.082 local terms energy: -152.536786 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -49.201 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: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -489.068002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.068002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.249520 (E_RNA) where: Base-Base interactions energy: -355.905 where: short stacking energy: -139.640 Base-Backbone interact. energy: -0.263 local terms energy: -133.081208 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -472.107336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.107336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.771243 (E_RNA) where: Base-Base interactions energy: -338.653 where: short stacking energy: -122.404 Base-Backbone interact. energy: 0.187 local terms energy: -134.305862 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -41.552 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: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -457.068449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.068449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.657988 (E_RNA) where: Base-Base interactions energy: -335.605 where: short stacking energy: -122.599 Base-Backbone interact. energy: -0.037 local terms energy: -122.016286 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -40.029 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: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -553.655577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.655577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.811518 (E_RNA) where: Base-Base interactions energy: -387.476 where: short stacking energy: -149.502 Base-Backbone interact. energy: -0.006 local terms energy: -166.329422 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -52.848 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -540.353546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.353546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.907656 (E_RNA) where: Base-Base interactions energy: -383.305 where: short stacking energy: -153.064 Base-Backbone interact. energy: -0.003 local terms energy: -157.600490 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -529.400998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.400998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.482859 (E_RNA) where: Base-Base interactions energy: -372.989 where: short stacking energy: -141.658 Base-Backbone interact. energy: -0.001 local terms energy: -158.798287 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.306 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -531.578331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.578331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.170696 (E_RNA) where: Base-Base interactions energy: -372.451 where: short stacking energy: -146.334 Base-Backbone interact. energy: -0.023 local terms energy: -159.696756 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -50.447 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: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -516.539500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.539500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.941947 (E_RNA) where: Base-Base interactions energy: -357.734 where: short stacking energy: -139.146 Base-Backbone interact. energy: -0.165 local terms energy: -159.042549 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -45.697 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: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -510.191568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.191568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.310148 (E_RNA) where: Base-Base interactions energy: -363.197 where: short stacking energy: -136.223 Base-Backbone interact. energy: -0.030 local terms energy: -147.082862 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -45.378 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: 126 Temperature: 1.200000 Total energy: -499.712733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.712733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.179603 (E_RNA) where: Base-Base interactions energy: -367.606 where: short stacking energy: -145.726 Base-Backbone interact. energy: -0.001 local terms energy: -132.572475 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -477.769931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.769931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.696606 (E_RNA) where: Base-Base interactions energy: -349.288 where: short stacking energy: -134.233 Base-Backbone interact. energy: -0.015 local terms energy: -129.394325 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -487.404965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.404965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.932121 (E_RNA) where: Base-Base interactions energy: -347.188 where: short stacking energy: -131.691 Base-Backbone interact. energy: -0.003 local terms energy: -140.740818 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -455.727541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.727541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.112901 (E_RNA) where: Base-Base interactions energy: -327.354 where: short stacking energy: -124.675 Base-Backbone interact. energy: -0.043 local terms energy: -128.715794 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -545.805769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.805769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.039911 (E_RNA) where: Base-Base interactions energy: -385.476 where: short stacking energy: -153.308 Base-Backbone interact. energy: -0.005 local terms energy: -160.558461 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -51.659 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: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -530.631481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.631481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.739286 (E_RNA) where: Base-Base interactions energy: -373.865 where: short stacking energy: -144.647 Base-Backbone interact. energy: -0.286 local terms energy: -156.587851 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -531.792572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.792572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.952617 (E_RNA) where: Base-Base interactions energy: -371.581 where: short stacking energy: -143.833 Base-Backbone interact. energy: -0.002 local terms energy: -160.370492 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -520.675747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.675747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.894337 (E_RNA) where: Base-Base interactions energy: -368.726 where: short stacking energy: -142.419 Base-Backbone interact. energy: -0.097 local terms energy: -152.071249 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -522.453100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.453100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.102164 (E_RNA) where: Base-Base interactions energy: -366.732 where: short stacking energy: -143.115 Base-Backbone interact. energy: -0.009 local terms energy: -156.361109 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -46.262 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: 127 Temperature: 1.150000 Total energy: -494.663479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.663479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.403294 (E_RNA) where: Base-Base interactions energy: -358.821 where: short stacking energy: -135.176 Base-Backbone interact. energy: -0.002 local terms energy: -136.580070 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -508.399126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.399126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.653353 (E_RNA) where: Base-Base interactions energy: -370.220 where: short stacking energy: -145.676 Base-Backbone interact. energy: -0.001 local terms energy: -142.811063 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.379 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -489.539932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.539932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.151266 (E_RNA) where: Base-Base interactions energy: -346.065 where: short stacking energy: -127.707 Base-Backbone interact. energy: -0.206 local terms energy: -143.880744 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -482.945475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.945475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.008806 (E_RNA) where: Base-Base interactions energy: -345.201 where: short stacking energy: -132.385 Base-Backbone interact. energy: -0.045 local terms energy: -138.433112 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -474.333002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.333002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.765273 (E_RNA) where: Base-Base interactions energy: -343.599 where: short stacking energy: -131.884 Base-Backbone interact. energy: -0.383 local terms energy: -131.193346 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -542.606166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.606166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.119689 (E_RNA) where: Base-Base interactions energy: -382.943 where: short stacking energy: -150.966 Base-Backbone interact. energy: -0.045 local terms energy: -160.131354 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -47.640 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: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -535.507858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.507858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.327437 (E_RNA) where: Base-Base interactions energy: -370.249 where: short stacking energy: -143.590 Base-Backbone interact. energy: -0.058 local terms energy: -166.020644 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -47.723 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: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -539.190757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.190757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.469448 (E_RNA) where: Base-Base interactions energy: -378.986 where: short stacking energy: -153.296 Base-Backbone interact. energy: -0.003 local terms energy: -160.480471 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -516.735388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.735388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.475563 (E_RNA) where: Base-Base interactions energy: -365.288 where: short stacking energy: -139.328 Base-Backbone interact. energy: -0.124 local terms energy: -152.064407 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -47.979 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: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -519.003924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.003924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.593685 (E_RNA) where: Base-Base interactions energy: -367.231 where: short stacking energy: -147.773 Base-Backbone interact. energy: -0.001 local terms energy: -152.362008 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -46.123 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: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -491.186540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.186540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.883424 (E_RNA) where: Base-Base interactions energy: -357.974 where: short stacking energy: -139.284 Base-Backbone interact. energy: -0.009 local terms energy: -133.900183 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -44.815 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: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -495.625023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.625023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.006731 (E_RNA) where: Base-Base interactions energy: -359.059 where: short stacking energy: -137.239 Base-Backbone interact. energy: -0.311 local terms energy: -136.636580 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -49.212 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: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -484.799401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.799401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.045789 (E_RNA) where: Base-Base interactions energy: -352.038 where: short stacking energy: -137.189 Base-Backbone interact. energy: -0.107 local terms energy: -132.900932 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -488.522863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.522863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.775815 (E_RNA) where: Base-Base interactions energy: -357.860 where: short stacking energy: -139.827 Base-Backbone interact. energy: -0.021 local terms energy: -131.989400 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -44.772 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -482.405860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.405860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.445612 (E_RNA) where: Base-Base interactions energy: -342.450 where: short stacking energy: -133.239 Base-Backbone interact. energy: -0.002 local terms energy: -140.993041 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -42.516 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -551.117769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.117769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.449065 (E_RNA) where: Base-Base interactions energy: -385.561 where: short stacking energy: -155.992 Base-Backbone interact. energy: -0.009 local terms energy: -165.878438 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -49.994 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: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -535.085449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.085449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.288363 (E_RNA) where: Base-Base interactions energy: -371.625 where: short stacking energy: -149.239 Base-Backbone interact. energy: -0.004 local terms energy: -163.658445 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -531.019419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.019419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.176641 (E_RNA) where: Base-Base interactions energy: -372.632 where: short stacking energy: -142.002 Base-Backbone interact. energy: -0.057 local terms energy: -158.487442 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -46.269 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: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -531.290912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.290912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.470825 (E_RNA) where: Base-Base interactions energy: -371.794 where: short stacking energy: -143.983 Base-Backbone interact. energy: -0.015 local terms energy: -159.662073 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -511.410234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.410234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.434343 (E_RNA) where: Base-Base interactions energy: -362.535 where: short stacking energy: -141.890 Base-Backbone interact. energy: -0.287 local terms energy: -149.612507 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -48.774 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: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -487.133573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.133573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.453395 (E_RNA) where: Base-Base interactions energy: -350.608 where: short stacking energy: -136.225 Base-Backbone interact. energy: -0.291 local terms energy: -136.579977 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -44.230 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -489.216985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.216985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.046831 (E_RNA) where: Base-Base interactions energy: -357.696 where: short stacking energy: -137.775 Base-Backbone interact. energy: -0.034 local terms energy: -132.317359 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -44.750 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: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -495.116064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.116064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.886153 (E_RNA) where: Base-Base interactions energy: -355.612 where: short stacking energy: -138.720 Base-Backbone interact. energy: -0.362 local terms energy: -139.911888 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -460.733951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.733951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.715574 (E_RNA) where: Base-Base interactions energy: -335.618 where: short stacking energy: -130.253 Base-Backbone interact. energy: -0.057 local terms energy: -126.040120 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -41.071 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: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -456.758726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.758726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.354007 (E_RNA) where: Base-Base interactions energy: -329.168 where: short stacking energy: -121.368 Base-Backbone interact. energy: -0.038 local terms energy: -128.147649 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -42.301 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: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -548.465374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.465374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.581808 (E_RNA) where: Base-Base interactions energy: -384.354 where: short stacking energy: -150.192 Base-Backbone interact. energy: -0.000 local terms energy: -164.227446 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -543.463404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.463404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.622598 (E_RNA) where: Base-Base interactions energy: -379.671 where: short stacking energy: -151.075 Base-Backbone interact. energy: -0.002 local terms energy: -163.949772 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -46.509 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: 130 Temperature: 1.000000 Total energy: -535.216447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.216447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.708046 (E_RNA) where: Base-Base interactions energy: -384.212 where: short stacking energy: -154.592 Base-Backbone interact. energy: -0.040 local terms energy: -151.455565 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -51.243 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: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -538.926393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.926393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.730705 (E_RNA) where: Base-Base interactions energy: -377.137 where: short stacking energy: -151.370 Base-Backbone interact. energy: -0.145 local terms energy: -162.448288 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -53.045 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: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -511.941730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.941730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.243328 (E_RNA) where: Base-Base interactions energy: -368.974 where: short stacking energy: -145.378 Base-Backbone interact. energy: -0.001 local terms energy: -143.268982 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -509.622339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.622339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.917163 (E_RNA) where: Base-Base interactions energy: -365.813 where: short stacking energy: -140.113 Base-Backbone interact. energy: -0.002 local terms energy: -144.102458 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -490.825800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.825800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.302736 (E_RNA) where: Base-Base interactions energy: -358.033 where: short stacking energy: -142.100 Base-Backbone interact. energy: -0.014 local terms energy: -133.376151 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 0.477 (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: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -476.961451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.961451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.234721 (E_RNA) where: Base-Base interactions energy: -341.729 where: short stacking energy: -128.799 Base-Backbone interact. energy: 0.418 local terms energy: -135.922985 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -42.076 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -460.533738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.533738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.096107 (E_RNA) where: Base-Base interactions energy: -346.315 where: short stacking energy: -126.986 Base-Backbone interact. energy: -0.019 local terms energy: -114.761910 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -42.092 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: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -453.055900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.055900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.876803 (E_RNA) where: Base-Base interactions energy: -332.925 where: short stacking energy: -121.867 Base-Backbone interact. energy: -0.285 local terms energy: -120.666029 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -39.951 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: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -542.245981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.245981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.343830 (E_RNA) where: Base-Base interactions energy: -399.467 where: short stacking energy: -158.743 Base-Backbone interact. energy: -0.002 local terms energy: -142.875130 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -51.223 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: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -536.310197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.310197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.649797 (E_RNA) where: Base-Base interactions energy: -372.218 where: short stacking energy: -151.290 Base-Backbone interact. energy: -0.001 local terms energy: -164.431376 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -535.258464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.258464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.444913 (E_RNA) where: Base-Base interactions energy: -377.813 where: short stacking energy: -151.947 Base-Backbone interact. energy: -0.023 local terms energy: -157.608656 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -50.390 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: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -522.354004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.354004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.430207 (E_RNA) where: Base-Base interactions energy: -375.418 where: short stacking energy: -145.812 Base-Backbone interact. energy: -0.005 local terms energy: -147.007605 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -46.453 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: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -518.991879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.991879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.376542 (E_RNA) where: Base-Base interactions energy: -354.836 where: short stacking energy: -134.211 Base-Backbone interact. energy: -1.131 local terms energy: -163.410354 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -46.011 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: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -505.534554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.534554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.880810 (E_RNA) where: Base-Base interactions energy: -370.620 where: short stacking energy: -143.219 Base-Backbone interact. energy: -0.556 local terms energy: -134.705347 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -44.159 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -500.952535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.952535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.410505 (E_RNA) where: Base-Base interactions energy: -361.739 where: short stacking energy: -133.773 Base-Backbone interact. energy: -0.188 local terms energy: -139.483094 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -47.194 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: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -477.893423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.893423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.346459 (E_RNA) where: Base-Base interactions energy: -351.973 where: short stacking energy: -135.603 Base-Backbone interact. energy: -0.064 local terms energy: -126.309029 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -476.449251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.449251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.819391 (E_RNA) where: Base-Base interactions energy: -341.921 where: short stacking energy: -132.979 Base-Backbone interact. energy: -0.305 local terms energy: -134.593368 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -41.377 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: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -466.163896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.163896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.929103 (E_RNA) where: Base-Base interactions energy: -338.845 where: short stacking energy: -125.076 Base-Backbone interact. energy: 0.496 local terms energy: -128.579456 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -546.210699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.210699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.530221 (E_RNA) where: Base-Base interactions energy: -389.014 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.010 local terms energy: -157.506769 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -529.704466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.704466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.806430 (E_RNA) where: Base-Base interactions energy: -378.818 where: short stacking energy: -150.746 Base-Backbone interact. energy: -0.009 local terms energy: -151.646343 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -536.238346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.238346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.475209 (E_RNA) where: Base-Base interactions energy: -372.168 where: short stacking energy: -139.868 Base-Backbone interact. energy: -0.244 local terms energy: -166.275685 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.212 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -511.505827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.505827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.394732 (E_RNA) where: Base-Base interactions energy: -362.137 where: short stacking energy: -139.463 Base-Backbone interact. energy: -0.004 local terms energy: -150.253823 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -46.843 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: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -512.843985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.843985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.467293 (E_RNA) where: Base-Base interactions energy: -368.447 where: short stacking energy: -139.353 Base-Backbone interact. energy: -0.006 local terms energy: -145.014515 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -44.664 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: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -508.302805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.302805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.554987 (E_RNA) where: Base-Base interactions energy: -369.209 where: short stacking energy: -141.783 Base-Backbone interact. energy: -0.022 local terms energy: -139.881245 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -487.664923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.664923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.293647 (E_RNA) where: Base-Base interactions energy: -347.298 where: short stacking energy: -131.007 Base-Backbone interact. energy: -0.584 local terms energy: -140.411328 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -41.227 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: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -482.352368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.352368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.545764 (E_RNA) where: Base-Base interactions energy: -344.356 where: short stacking energy: -125.289 Base-Backbone interact. energy: 0.208 local terms energy: -138.398252 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -453.183448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.183448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.948383 (E_RNA) where: Base-Base interactions energy: -334.183 where: short stacking energy: -125.864 Base-Backbone interact. energy: -0.143 local terms energy: -119.622805 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -47.107 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: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -450.434292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.434292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.514346 (E_RNA) where: Base-Base interactions energy: -322.051 where: short stacking energy: -122.469 Base-Backbone interact. energy: 0.072 local terms energy: -129.535377 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -549.799644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.799644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.009612 (E_RNA) where: Base-Base interactions energy: -390.279 where: short stacking energy: -156.703 Base-Backbone interact. energy: -0.010 local terms energy: -159.721152 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -534.332146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.332146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.641051 (E_RNA) where: Base-Base interactions energy: -375.628 where: short stacking energy: -150.337 Base-Backbone interact. energy: -0.050 local terms energy: -160.193651 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -527.145109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.145109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.641638 (E_RNA) where: Base-Base interactions energy: -368.910 where: short stacking energy: -143.404 Base-Backbone interact. energy: -0.000 local terms energy: -158.806661 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -532.032750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.032750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.222902 (E_RNA) where: Base-Base interactions energy: -377.025 where: short stacking energy: -144.062 Base-Backbone interact. energy: -0.004 local terms energy: -155.194418 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -46.857 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: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -501.595468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.595468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.862111 (E_RNA) where: Base-Base interactions energy: -353.054 where: short stacking energy: -133.244 Base-Backbone interact. energy: -0.678 local terms energy: -148.130431 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -44.116 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -510.472001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.472001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.974169 (E_RNA) where: Base-Base interactions energy: -372.626 where: short stacking energy: -147.072 Base-Backbone interact. energy: -0.001 local terms energy: -138.347407 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -47.528 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: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -502.523143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.523143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.835230 (E_RNA) where: Base-Base interactions energy: -373.135 where: short stacking energy: -144.524 Base-Backbone interact. energy: 0.121 local terms energy: -129.820694 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -479.250776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.250776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.806313 (E_RNA) where: Base-Base interactions energy: -342.869 where: short stacking energy: -127.679 Base-Backbone interact. energy: -0.006 local terms energy: -136.930988 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -43.376 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: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -456.510086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.510086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.141213 (E_RNA) where: Base-Base interactions energy: -334.107 where: short stacking energy: -124.691 Base-Backbone interact. energy: -0.003 local terms energy: -123.031240 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -40.704 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: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -472.010858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.010858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.101444 (E_RNA) where: Base-Base interactions energy: -334.994 where: short stacking energy: -130.443 Base-Backbone interact. energy: -0.745 local terms energy: -137.363005 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -540.522700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.522700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.937086 (E_RNA) where: Base-Base interactions energy: -384.241 where: short stacking energy: -153.517 Base-Backbone interact. energy: -0.051 local terms energy: -156.644851 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -540.565434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.565434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.810912 (E_RNA) where: Base-Base interactions energy: -381.459 where: short stacking energy: -151.695 Base-Backbone interact. energy: -0.347 local terms energy: -160.639759 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.635 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -534.079187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.079187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.746227 (E_RNA) where: Base-Base interactions energy: -379.342 where: short stacking energy: -153.577 Base-Backbone interact. energy: -0.001 local terms energy: -155.463431 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.667 (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: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -524.679912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.679912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.994127 (E_RNA) where: Base-Base interactions energy: -378.924 where: short stacking energy: -148.053 Base-Backbone interact. energy: -0.000 local terms energy: -146.069476 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -520.931603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.931603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.260031 (E_RNA) where: Base-Base interactions energy: -367.066 where: short stacking energy: -140.166 Base-Backbone interact. energy: -0.806 local terms energy: -153.387468 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -503.968609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.968609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.192443 (E_RNA) where: Base-Base interactions energy: -361.980 where: short stacking energy: -143.273 Base-Backbone interact. energy: -0.270 local terms energy: -141.942632 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -492.727473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.727473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.445068 (E_RNA) where: Base-Base interactions energy: -371.376 where: short stacking energy: -143.451 Base-Backbone interact. energy: -0.434 local terms energy: -121.635207 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -475.813546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.813546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.676170 (E_RNA) where: Base-Base interactions energy: -341.648 where: short stacking energy: -131.294 Base-Backbone interact. energy: -0.014 local terms energy: -135.014678 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -472.249740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.249740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.035855 (E_RNA) where: Base-Base interactions energy: -335.933 where: short stacking energy: -127.715 Base-Backbone interact. energy: -0.002 local terms energy: -137.100680 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -465.695475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.695475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.177297 (E_RNA) where: Base-Base interactions energy: -342.898 where: short stacking energy: -124.655 Base-Backbone interact. energy: -0.019 local terms energy: -123.260794 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -42.593 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: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -527.485385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.485385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.742957 (E_RNA) where: Base-Base interactions energy: -375.961 where: short stacking energy: -147.057 Base-Backbone interact. energy: -0.001 local terms energy: -151.780327 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -45.083 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -538.139104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.139104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.435310 (E_RNA) where: Base-Base interactions energy: -378.927 where: short stacking energy: -145.715 Base-Backbone interact. energy: -0.069 local terms energy: -159.752771 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -545.980819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.980819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.589246 (E_RNA) where: Base-Base interactions energy: -380.248 where: short stacking energy: -150.494 Base-Backbone interact. energy: -0.001 local terms energy: -166.339762 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -527.932825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.932825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.117991 (E_RNA) where: Base-Base interactions energy: -373.008 where: short stacking energy: -144.563 Base-Backbone interact. energy: -0.004 local terms energy: -155.105622 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -43.803 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -512.817905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.817905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.009396 (E_RNA) where: Base-Base interactions energy: -356.586 where: short stacking energy: -140.949 Base-Backbone interact. energy: -0.007 local terms energy: -156.416477 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -49.086 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: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -504.354745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.354745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.478470 (E_RNA) where: Base-Base interactions energy: -361.280 where: short stacking energy: -139.326 Base-Backbone interact. energy: -0.071 local terms energy: -143.126517 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -47.328 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: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -506.974982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.974982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.071449 (E_RNA) where: Base-Base interactions energy: -355.526 where: short stacking energy: -132.683 Base-Backbone interact. energy: -0.002 local terms energy: -151.543433 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -481.102178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.102178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.749128 (E_RNA) where: Base-Base interactions energy: -354.826 where: short stacking energy: -136.694 Base-Backbone interact. energy: -0.057 local terms energy: -126.941669 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -12.607 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -458.821737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.821737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.119920 (E_RNA) where: Base-Base interactions energy: -338.213 where: short stacking energy: -132.327 Base-Backbone interact. energy: -0.091 local terms energy: -122.471525 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -6.094 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -468.022671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.022671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.950277 (E_RNA) where: Base-Base interactions energy: -333.194 where: short stacking energy: -122.506 Base-Backbone interact. energy: -0.048 local terms energy: -135.707869 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -44.298 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: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -537.879532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.879532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.212702 (E_RNA) where: Base-Base interactions energy: -376.242 where: short stacking energy: -146.145 Base-Backbone interact. energy: -0.021 local terms energy: -164.523307 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.573 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -529.630218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.630218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.022232 (E_RNA) where: Base-Base interactions energy: -374.077 where: short stacking energy: -150.047 Base-Backbone interact. energy: -0.239 local terms energy: -155.706322 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -44.912 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: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -542.049208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.049208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.577013 (E_RNA) where: Base-Base interactions energy: -379.336 where: short stacking energy: -150.402 Base-Backbone interact. energy: -0.007 local terms energy: -163.233686 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -533.171808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.171808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.486368 (E_RNA) where: Base-Base interactions energy: -375.521 where: short stacking energy: -150.318 Base-Backbone interact. energy: -0.004 local terms energy: -157.960878 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -526.362428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.362428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.994719 (E_RNA) where: Base-Base interactions energy: -372.343 where: short stacking energy: -149.407 Base-Backbone interact. energy: -0.290 local terms energy: -154.362339 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -509.482041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.482041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.845974 (E_RNA) where: Base-Base interactions energy: -359.160 where: short stacking energy: -137.969 Base-Backbone interact. energy: -0.102 local terms energy: -150.584087 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -43.604 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: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -500.444225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.444225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.060553 (E_RNA) where: Base-Base interactions energy: -358.184 where: short stacking energy: -138.541 Base-Backbone interact. energy: -0.015 local terms energy: -142.861598 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -48.603 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: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -485.946759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.946759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.367597 (E_RNA) where: Base-Base interactions energy: -354.450 where: short stacking energy: -131.680 Base-Backbone interact. energy: -0.008 local terms energy: -133.655553 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.747 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -475.787271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.787271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.251605 (E_RNA) where: Base-Base interactions energy: -343.704 where: short stacking energy: -131.451 Base-Backbone interact. energy: -0.006 local terms energy: -132.542057 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -457.181292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.181292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.211751 (E_RNA) where: Base-Base interactions energy: -325.124 where: short stacking energy: -124.585 Base-Backbone interact. energy: -0.147 local terms energy: -133.510686 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -540.462927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.462927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.589381 (E_RNA) where: Base-Base interactions energy: -378.836 where: short stacking energy: -151.630 Base-Backbone interact. energy: -0.002 local terms energy: -161.751347 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -531.953882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.953882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.138260 (E_RNA) where: Base-Base interactions energy: -376.969 where: short stacking energy: -143.997 Base-Backbone interact. energy: -0.151 local terms energy: -155.019136 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -531.101744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.101744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.495369 (E_RNA) where: Base-Base interactions energy: -371.147 where: short stacking energy: -146.083 Base-Backbone interact. energy: -0.014 local terms energy: -160.334832 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -44.950 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: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -520.457495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.457495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.661273 (E_RNA) where: Base-Base interactions energy: -366.956 where: short stacking energy: -139.547 Base-Backbone interact. energy: -0.012 local terms energy: -153.693419 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -509.997443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.997443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.928713 (E_RNA) where: Base-Base interactions energy: -366.383 where: short stacking energy: -139.703 Base-Backbone interact. energy: -0.046 local terms energy: -144.499805 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -505.475181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.475181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.884684 (E_RNA) where: Base-Base interactions energy: -350.539 where: short stacking energy: -136.091 Base-Backbone interact. energy: -0.002 local terms energy: -155.344089 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -44.005 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -499.426992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.426992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.207825 (E_RNA) where: Base-Base interactions energy: -349.187 where: short stacking energy: -130.250 Base-Backbone interact. energy: 0.335 local terms energy: -151.355515 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -44.436 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: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -485.576625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.576625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.061248 (E_RNA) where: Base-Base interactions energy: -346.554 where: short stacking energy: -123.299 Base-Backbone interact. energy: -0.220 local terms energy: -139.803386 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -492.693723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.693723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.517029 (E_RNA) where: Base-Base interactions energy: -355.171 where: short stacking energy: -138.481 Base-Backbone interact. energy: -0.241 local terms energy: -138.105388 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -44.456 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: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -407.370576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.370576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.980712 (E_RNA) where: Base-Base interactions energy: -296.840 where: short stacking energy: -102.040 Base-Backbone interact. energy: -0.056 local terms energy: -111.084526 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -32.015 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: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -548.135444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.135444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.176920 (E_RNA) where: Base-Base interactions energy: -381.337 where: short stacking energy: -150.585 Base-Backbone interact. energy: -0.009 local terms energy: -166.831184 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -532.267457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.267457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.533763 (E_RNA) where: Base-Base interactions energy: -373.740 where: short stacking energy: -149.185 Base-Backbone interact. energy: -0.237 local terms energy: -158.556494 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -535.535926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.535926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.297879 (E_RNA) where: Base-Base interactions energy: -373.439 where: short stacking energy: -147.707 Base-Backbone interact. energy: -0.015 local terms energy: -162.844419 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -51.678 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: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -528.436650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.436650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.476876 (E_RNA) where: Base-Base interactions energy: -379.950 where: short stacking energy: -146.509 Base-Backbone interact. energy: 0.161 local terms energy: -148.688273 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -514.646959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.646959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.968906 (E_RNA) where: Base-Base interactions energy: -359.300 where: short stacking energy: -142.478 Base-Backbone interact. energy: -0.001 local terms energy: -155.667386 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -506.540800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.540800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.365057 (E_RNA) where: Base-Base interactions energy: -359.651 where: short stacking energy: -140.932 Base-Backbone interact. energy: -0.070 local terms energy: -149.566856 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.924 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -501.985362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.985362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.559611 (E_RNA) where: Base-Base interactions energy: -351.389 where: short stacking energy: -132.561 Base-Backbone interact. energy: -0.004 local terms energy: -151.166383 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -46.562 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: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -475.504627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.504627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.485485 (E_RNA) where: Base-Base interactions energy: -329.528 where: short stacking energy: -119.684 Base-Backbone interact. energy: -0.174 local terms energy: -146.784074 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -498.772558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.772558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.245476 (E_RNA) where: Base-Base interactions energy: -356.698 where: short stacking energy: -138.095 Base-Backbone interact. energy: -0.135 local terms energy: -142.412883 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -422.807698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.807698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.824558 (E_RNA) where: Base-Base interactions energy: -306.089 where: short stacking energy: -113.268 Base-Backbone interact. energy: -0.239 local terms energy: -117.495990 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -545.020618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.020618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.335844 (E_RNA) where: Base-Base interactions energy: -387.332 where: short stacking energy: -151.627 Base-Backbone interact. energy: 1.659 local terms energy: -159.662542 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -49.715 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: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -548.872786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.872786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.284488 (E_RNA) where: Base-Base interactions energy: -393.087 where: short stacking energy: -156.514 Base-Backbone interact. energy: -0.002 local terms energy: -156.196231 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -527.292727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.292727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.006738 (E_RNA) where: Base-Base interactions energy: -368.219 where: short stacking energy: -140.295 Base-Backbone interact. energy: -0.059 local terms energy: -159.728224 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -45.209 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: 139 Temperature: 1.050000 Total energy: -523.093363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.093363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.364739 (E_RNA) where: Base-Base interactions energy: -376.965 where: short stacking energy: -146.298 Base-Backbone interact. energy: -0.012 local terms energy: -146.387582 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -48.772 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: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -515.105861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.105861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.898878 (E_RNA) where: Base-Base interactions energy: -360.854 where: short stacking energy: -139.187 Base-Backbone interact. energy: -0.247 local terms energy: -154.797478 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -514.612678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.612678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.808531 (E_RNA) where: Base-Base interactions energy: -371.765 where: short stacking energy: -147.035 Base-Backbone interact. energy: -0.013 local terms energy: -143.031094 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -48.520 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: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -495.799728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.799728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.559009 (E_RNA) where: Base-Base interactions energy: -352.314 where: short stacking energy: -131.633 Base-Backbone interact. energy: -0.411 local terms energy: -144.930427 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -470.736046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.736046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.562112 (E_RNA) where: Base-Base interactions energy: -349.933 where: short stacking energy: -137.193 Base-Backbone interact. energy: -0.008 local terms energy: -121.725827 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -464.697590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.697590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.868725 (E_RNA) where: Base-Base interactions energy: -345.134 where: short stacking energy: -128.155 Base-Backbone interact. energy: -0.124 local terms energy: -119.611345 where: bonds (distance) C4'-P energy: -9.775 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -40.328 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: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -416.036489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.036489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.163778 (E_RNA) where: Base-Base interactions energy: -290.856 where: short stacking energy: -111.253 Base-Backbone interact. energy: -0.109 local terms energy: -130.687972 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -550.905733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.905733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.119365 (E_RNA) where: Base-Base interactions energy: -390.525 where: short stacking energy: -152.473 Base-Backbone interact. energy: -0.000 local terms energy: -160.594194 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -538.024216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.024216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.373814 (E_RNA) where: Base-Base interactions energy: -382.286 where: short stacking energy: -146.329 Base-Backbone interact. energy: -0.018 local terms energy: -156.993524 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -43.957 Dist. restrs. and SS energy: 0.350 (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: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -537.127376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.127376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.561204 (E_RNA) where: Base-Base interactions energy: -369.793 where: short stacking energy: -150.824 Base-Backbone interact. energy: -0.001 local terms energy: -167.767090 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -48.412 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: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -521.442024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.442024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.551906 (E_RNA) where: Base-Base interactions energy: -376.447 where: short stacking energy: -139.941 Base-Backbone interact. energy: -0.045 local terms energy: -145.059776 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -513.196870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.196870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.211763 (E_RNA) where: Base-Base interactions energy: -357.995 where: short stacking energy: -143.870 Base-Backbone interact. energy: -0.100 local terms energy: -156.117378 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -500.292864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.292864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.837851 (E_RNA) where: Base-Base interactions energy: -359.563 where: short stacking energy: -144.436 Base-Backbone interact. energy: -0.624 local terms energy: -140.650863 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -48.535 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: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -515.235786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.235786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.958748 (E_RNA) where: Base-Base interactions energy: -362.142 where: short stacking energy: -142.315 Base-Backbone interact. energy: -0.000 local terms energy: -153.816822 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -493.769023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.769023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.656988 (E_RNA) where: Base-Base interactions energy: -351.333 where: short stacking energy: -140.262 Base-Backbone interact. energy: -0.798 local terms energy: -142.525948 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -50.895 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: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -429.064408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.064408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.663914 (E_RNA) where: Base-Base interactions energy: -309.164 where: short stacking energy: -113.517 Base-Backbone interact. energy: -0.174 local terms energy: -121.101708 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -472.538797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.538797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.973483 (E_RNA) where: Base-Base interactions energy: -337.360 where: short stacking energy: -132.351 Base-Backbone interact. energy: -0.031 local terms energy: -135.582695 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -559.397317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.397317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.651312 (E_RNA) where: Base-Base interactions energy: -396.538 where: short stacking energy: -157.559 Base-Backbone interact. energy: -0.001 local terms energy: -163.183518 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -539.246626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.246626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.339863 (E_RNA) where: Base-Base interactions energy: -375.468 where: short stacking energy: -143.497 Base-Backbone interact. energy: -0.001 local terms energy: -163.871071 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -533.821217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.821217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.132303 (E_RNA) where: Base-Base interactions energy: -376.470 where: short stacking energy: -147.744 Base-Backbone interact. energy: -0.008 local terms energy: -157.654029 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -526.925378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.925378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.552875 (E_RNA) where: Base-Base interactions energy: -371.758 where: short stacking energy: -142.425 Base-Backbone interact. energy: -0.241 local terms energy: -155.554371 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -49.009 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: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -526.207562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.207562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.999342 (E_RNA) where: Base-Base interactions energy: -377.540 where: short stacking energy: -145.969 Base-Backbone interact. energy: -0.152 local terms energy: -149.307438 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -49.291 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: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -506.151083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.151083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.526334 (E_RNA) where: Base-Base interactions energy: -363.257 where: short stacking energy: -143.421 Base-Backbone interact. energy: -0.004 local terms energy: -143.265369 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -47.790 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: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -497.314920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.314920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.470249 (E_RNA) where: Base-Base interactions energy: -349.360 where: short stacking energy: -127.423 Base-Backbone interact. energy: 1.587 local terms energy: -149.697182 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -493.855478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.855478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.521221 (E_RNA) where: Base-Base interactions energy: -354.840 where: short stacking energy: -137.148 Base-Backbone interact. energy: -0.080 local terms energy: -139.600857 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -44.889 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: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -415.939132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.939132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.524586 (E_RNA) where: Base-Base interactions energy: -300.087 where: short stacking energy: -108.430 Base-Backbone interact. energy: -0.146 local terms energy: -119.372469 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -33.066 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -466.948744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.948744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.263082 (E_RNA) where: Base-Base interactions energy: -347.894 where: short stacking energy: -131.003 Base-Backbone interact. energy: -0.145 local terms energy: -119.282845 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: 0.314 (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: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -548.712456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.712456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.818078 (E_RNA) where: Base-Base interactions energy: -384.780 where: short stacking energy: -153.095 Base-Backbone interact. energy: -0.001 local terms energy: -164.037257 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -49.692 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: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -541.990082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.990082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.255764 (E_RNA) where: Base-Base interactions energy: -380.768 where: short stacking energy: -145.823 Base-Backbone interact. energy: -0.608 local terms energy: -161.835820 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -534.689202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.689202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.033539 (E_RNA) where: Base-Base interactions energy: -370.285 where: short stacking energy: -149.938 Base-Backbone interact. energy: -0.074 local terms energy: -164.674435 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -525.060692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.060692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.256013 (E_RNA) where: Base-Base interactions energy: -369.025 where: short stacking energy: -142.878 Base-Backbone interact. energy: -0.126 local terms energy: -156.105123 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -50.897 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: 142 Temperature: 1.100000 Total energy: -527.521158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.521158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.282059 (E_RNA) where: Base-Base interactions energy: -377.674 where: short stacking energy: -147.606 Base-Backbone interact. energy: -1.051 local terms energy: -150.760299 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -523.031491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.031491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.584985 (E_RNA) where: Base-Base interactions energy: -365.523 where: short stacking energy: -139.084 Base-Backbone interact. energy: -0.335 local terms energy: -157.727257 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -47.917 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: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -501.290368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.290368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.442965 (E_RNA) where: Base-Base interactions energy: -358.502 where: short stacking energy: -134.063 Base-Backbone interact. energy: -0.046 local terms energy: -142.894463 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -44.959 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: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -500.556006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.556006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.032907 (E_RNA) where: Base-Base interactions energy: -358.887 where: short stacking energy: -138.217 Base-Backbone interact. energy: -0.001 local terms energy: -142.144068 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -475.956448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.956448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.398879 (E_RNA) where: Base-Base interactions energy: -346.203 where: short stacking energy: -137.059 Base-Backbone interact. energy: -0.003 local terms energy: -130.200846 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -42.843 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -397.331377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.331377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.425954 (E_RNA) where: Base-Base interactions energy: -289.392 where: short stacking energy: -105.614 Base-Backbone interact. energy: -0.706 local terms energy: -110.328136 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -32.008 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -547.025984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.025984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.404003 (E_RNA) where: Base-Base interactions energy: -390.990 where: short stacking energy: -153.075 Base-Backbone interact. energy: -0.002 local terms energy: -156.412336 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -48.570 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: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -542.582633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.582633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.027751 (E_RNA) where: Base-Base interactions energy: -378.654 where: short stacking energy: -150.436 Base-Backbone interact. energy: -0.015 local terms energy: -167.424675 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -527.666744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.666744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.813718 (E_RNA) where: Base-Base interactions energy: -379.277 where: short stacking energy: -144.822 Base-Backbone interact. energy: -0.002 local terms energy: -148.535051 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -525.491001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.491001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.453850 (E_RNA) where: Base-Base interactions energy: -378.067 where: short stacking energy: -147.599 Base-Backbone interact. energy: -0.001 local terms energy: -149.602927 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -521.504381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.504381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.153737 (E_RNA) where: Base-Base interactions energy: -369.951 where: short stacking energy: -144.328 Base-Backbone interact. energy: -0.005 local terms energy: -152.197571 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -509.705499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.705499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.945718 (E_RNA) where: Base-Base interactions energy: -361.445 where: short stacking energy: -138.577 Base-Backbone interact. energy: -0.064 local terms energy: -148.436669 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -506.887718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.887718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.361591 (E_RNA) where: Base-Base interactions energy: -362.958 where: short stacking energy: -145.889 Base-Backbone interact. energy: -0.004 local terms energy: -144.883355 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -505.977064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.977064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.340351 (E_RNA) where: Base-Base interactions energy: -359.458 where: short stacking energy: -137.237 Base-Backbone interact. energy: -0.000 local terms energy: -146.882027 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -491.585092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.585092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.220673 (E_RNA) where: Base-Base interactions energy: -359.496 where: short stacking energy: -136.200 Base-Backbone interact. energy: -0.131 local terms energy: -132.593826 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -43.578 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: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -421.715802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.715802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.854639 (E_RNA) where: Base-Base interactions energy: -297.542 where: short stacking energy: -118.524 Base-Backbone interact. energy: -0.522 local terms energy: -127.790830 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 4.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -547.538808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.538808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.750319 (E_RNA) where: Base-Base interactions energy: -385.475 where: short stacking energy: -150.121 Base-Backbone interact. energy: -0.002 local terms energy: -162.272803 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -544.941543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.941543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.269177 (E_RNA) where: Base-Base interactions energy: -378.442 where: short stacking energy: -151.769 Base-Backbone interact. energy: -0.088 local terms energy: -167.634391 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -533.015466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.015466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.493362 (E_RNA) where: Base-Base interactions energy: -373.059 where: short stacking energy: -146.297 Base-Backbone interact. energy: -0.036 local terms energy: -160.398076 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -522.149567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.149567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.769445 (E_RNA) where: Base-Base interactions energy: -368.612 where: short stacking energy: -148.381 Base-Backbone interact. energy: -0.008 local terms energy: -154.149579 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -512.566603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.566603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.665999 (E_RNA) where: Base-Base interactions energy: -360.889 where: short stacking energy: -137.375 Base-Backbone interact. energy: -0.012 local terms energy: -151.765186 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -507.743164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.743164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.063902 (E_RNA) where: Base-Base interactions energy: -368.512 where: short stacking energy: -143.106 Base-Backbone interact. energy: -0.004 local terms energy: -139.548704 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -50.142 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: 144 Temperature: 1.200000 Total energy: -490.453470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.453470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.677161 (E_RNA) where: Base-Base interactions energy: -353.400 where: short stacking energy: -131.677 Base-Backbone interact. energy: -0.128 local terms energy: -137.149749 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -506.971661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.971661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.237198 (E_RNA) where: Base-Base interactions energy: -364.044 where: short stacking energy: -141.027 Base-Backbone interact. energy: -0.009 local terms energy: -143.184171 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -491.368687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.368687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.569439 (E_RNA) where: Base-Base interactions energy: -350.875 where: short stacking energy: -128.371 Base-Backbone interact. energy: -0.076 local terms energy: -140.650045 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -424.142477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.142477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.573180 (E_RNA) where: Base-Base interactions energy: -308.341 where: short stacking energy: -115.997 Base-Backbone interact. energy: -0.111 local terms energy: -117.405733 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -31.574 Dist. restrs. and SS energy: 1.431 (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: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -548.821475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.821475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.125027 (E_RNA) where: Base-Base interactions energy: -385.621 where: short stacking energy: -151.366 Base-Backbone interact. energy: -0.787 local terms energy: -162.717064 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -540.786142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.786142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.221054 (E_RNA) where: Base-Base interactions energy: -381.623 where: short stacking energy: -148.234 Base-Backbone interact. energy: -0.001 local terms energy: -159.596768 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -535.555397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.555397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.656092 (E_RNA) where: Base-Base interactions energy: -377.988 where: short stacking energy: -146.415 Base-Backbone interact. energy: -0.067 local terms energy: -157.601168 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -46.037 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -527.263708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.263708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.858899 (E_RNA) where: Base-Base interactions energy: -369.421 where: short stacking energy: -146.037 Base-Backbone interact. energy: -0.128 local terms energy: -159.329112 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -512.654461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.654461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.140829 (E_RNA) where: Base-Base interactions energy: -362.342 where: short stacking energy: -144.942 Base-Backbone interact. energy: -0.002 local terms energy: -150.796215 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -513.307079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.307079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.780940 (E_RNA) where: Base-Base interactions energy: -362.557 where: short stacking energy: -136.071 Base-Backbone interact. energy: -0.066 local terms energy: -151.158378 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -491.932164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.932164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.483603 (E_RNA) where: Base-Base interactions energy: -356.612 where: short stacking energy: -138.323 Base-Backbone interact. energy: -0.049 local terms energy: -136.288322 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -481.561744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.561744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.646844 (E_RNA) where: Base-Base interactions energy: -351.575 where: short stacking energy: -131.719 Base-Backbone interact. energy: -0.059 local terms energy: -130.012727 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -488.453413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.453413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.205914 (E_RNA) where: Base-Base interactions energy: -346.183 where: short stacking energy: -135.310 Base-Backbone interact. energy: -0.125 local terms energy: -142.897881 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -433.277801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.277801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.765549 (E_RNA) where: Base-Base interactions energy: -311.879 where: short stacking energy: -116.263 Base-Backbone interact. energy: -0.031 local terms energy: -123.855928 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -553.304854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.304854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.321775 (E_RNA) where: Base-Base interactions energy: -387.846 where: short stacking energy: -155.469 Base-Backbone interact. energy: -0.228 local terms energy: -165.247171 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -50.995 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: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -540.726077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.726077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.226203 (E_RNA) where: Base-Base interactions energy: -393.187 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.002 local terms energy: -148.037354 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -529.205956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.205956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.853049 (E_RNA) where: Base-Base interactions energy: -374.526 where: short stacking energy: -144.895 Base-Backbone interact. energy: -0.136 local terms energy: -155.191909 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -535.618660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.618660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.864076 (E_RNA) where: Base-Base interactions energy: -374.321 where: short stacking energy: -146.319 Base-Backbone interact. energy: -0.005 local terms energy: -161.537377 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -47.342 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: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -510.161992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.161992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.356418 (E_RNA) where: Base-Base interactions energy: -356.573 where: short stacking energy: -136.452 Base-Backbone interact. energy: -0.280 local terms energy: -153.503759 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -498.683044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.683044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.998270 (E_RNA) where: Base-Base interactions energy: -355.047 where: short stacking energy: -133.932 Base-Backbone interact. energy: -0.297 local terms energy: -143.654095 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -486.275638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.275638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.123554 (E_RNA) where: Base-Base interactions energy: -346.941 where: short stacking energy: -138.184 Base-Backbone interact. energy: -0.004 local terms energy: -140.178463 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -491.168450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.168450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.544553 (E_RNA) where: Base-Base interactions energy: -352.729 where: short stacking energy: -136.002 Base-Backbone interact. energy: -0.184 local terms energy: -138.684733 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -485.824275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.824275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.478580 (E_RNA) where: Base-Base interactions energy: -348.531 where: short stacking energy: -136.398 Base-Backbone interact. energy: 2.327 local terms energy: -140.274966 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -420.399264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.399264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.905843 (E_RNA) where: Base-Base interactions energy: -302.027 where: short stacking energy: -115.333 Base-Backbone interact. energy: -0.242 local terms energy: -121.220657 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -539.352246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.352246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.519922 (E_RNA) where: Base-Base interactions energy: -381.126 where: short stacking energy: -149.500 Base-Backbone interact. energy: -0.191 local terms energy: -158.202922 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -44.823 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: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -546.119262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.119262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.305487 (E_RNA) where: Base-Base interactions energy: -386.861 where: short stacking energy: -151.720 Base-Backbone interact. energy: -0.280 local terms energy: -159.164598 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -49.874 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: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -532.620405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.620405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.853430 (E_RNA) where: Base-Base interactions energy: -372.337 where: short stacking energy: -144.240 Base-Backbone interact. energy: -0.138 local terms energy: -160.378211 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -44.442 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -523.876109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.876109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.881234 (E_RNA) where: Base-Base interactions energy: -372.626 where: short stacking energy: -140.725 Base-Backbone interact. energy: -0.007 local terms energy: -151.248586 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -513.734247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.734247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.388042 (E_RNA) where: Base-Base interactions energy: -368.568 where: short stacking energy: -145.622 Base-Backbone interact. energy: -0.226 local terms energy: -145.593331 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -48.345 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: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -508.077027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.077027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.368387 (E_RNA) where: Base-Base interactions energy: -350.771 where: short stacking energy: -133.961 Base-Backbone interact. energy: -0.007 local terms energy: -157.589944 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -493.562700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.562700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.831861 (E_RNA) where: Base-Base interactions energy: -358.847 where: short stacking energy: -137.773 Base-Backbone interact. energy: -0.008 local terms energy: -134.977106 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -489.218428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.218428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.675093 (E_RNA) where: Base-Base interactions energy: -336.209 where: short stacking energy: -130.471 Base-Backbone interact. energy: -0.283 local terms energy: -153.249972 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -482.351929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.351929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.842959 (E_RNA) where: Base-Base interactions energy: -347.299 where: short stacking energy: -133.723 Base-Backbone interact. energy: -0.021 local terms energy: -136.056790 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -426.241264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.241264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.276789 (E_RNA) where: Base-Base interactions energy: -312.503 where: short stacking energy: -114.926 Base-Backbone interact. energy: -0.507 local terms energy: -116.266769 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -558.712635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.712635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.962747 (E_RNA) where: Base-Base interactions energy: -388.689 where: short stacking energy: -158.461 Base-Backbone interact. energy: -0.003 local terms energy: -170.270765 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -51.202 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: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -539.477939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.477939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.732448 (E_RNA) where: Base-Base interactions energy: -376.020 where: short stacking energy: -151.889 Base-Backbone interact. energy: -0.022 local terms energy: -163.690850 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -533.883873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.883873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.371520 (E_RNA) where: Base-Base interactions energy: -375.044 where: short stacking energy: -149.652 Base-Backbone interact. energy: -0.008 local terms energy: -159.394808 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -52.112 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -527.803780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.803780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.182352 (E_RNA) where: Base-Base interactions energy: -368.249 where: short stacking energy: -143.157 Base-Backbone interact. energy: -0.008 local terms energy: -159.925072 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -44.743 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -509.205805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.205805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.461620 (E_RNA) where: Base-Base interactions energy: -373.473 where: short stacking energy: -143.939 Base-Backbone interact. energy: -0.228 local terms energy: -135.761309 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -500.168558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.168558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.527588 (E_RNA) where: Base-Base interactions energy: -360.464 where: short stacking energy: -142.343 Base-Backbone interact. energy: -0.250 local terms energy: -139.814345 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -44.016 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: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -511.891180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.891180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.507833 (E_RNA) where: Base-Base interactions energy: -371.067 where: short stacking energy: -144.818 Base-Backbone interact. energy: -0.041 local terms energy: -141.399644 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -49.272 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: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -496.666925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.666925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.273791 (E_RNA) where: Base-Base interactions energy: -354.887 where: short stacking energy: -136.602 Base-Backbone interact. energy: -0.008 local terms energy: -142.379042 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -482.044836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.044836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.405097 (E_RNA) where: Base-Base interactions energy: -346.007 where: short stacking energy: -132.147 Base-Backbone interact. energy: -0.003 local terms energy: -136.625571 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -427.838963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.838963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.423106 (E_RNA) where: Base-Base interactions energy: -318.487 where: short stacking energy: -120.142 Base-Backbone interact. energy: -0.024 local terms energy: -113.847822 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -6.476 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -545.665395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.665395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.993144 (E_RNA) where: Base-Base interactions energy: -379.816 where: short stacking energy: -151.772 Base-Backbone interact. energy: -0.214 local terms energy: -165.963947 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -538.471169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.471169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.747008 (E_RNA) where: Base-Base interactions energy: -377.174 where: short stacking energy: -141.439 Base-Backbone interact. energy: -0.036 local terms energy: -162.092656 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -533.322903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.322903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.543487 (E_RNA) where: Base-Base interactions energy: -366.422 where: short stacking energy: -148.487 Base-Backbone interact. energy: -0.006 local terms energy: -167.115461 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -530.978289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.978289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.046715 (E_RNA) where: Base-Base interactions energy: -374.740 where: short stacking energy: -145.702 Base-Backbone interact. energy: -0.002 local terms energy: -156.304738 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -527.187639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.187639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.454387 (E_RNA) where: Base-Base interactions energy: -365.378 where: short stacking energy: -143.240 Base-Backbone interact. energy: -0.010 local terms energy: -162.121024 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -510.204190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.204190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.492796 (E_RNA) where: Base-Base interactions energy: -372.034 where: short stacking energy: -141.729 Base-Backbone interact. energy: -0.123 local terms energy: -138.335716 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -501.011788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.011788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.610346 (E_RNA) where: Base-Base interactions energy: -361.495 where: short stacking energy: -139.606 Base-Backbone interact. energy: -0.017 local terms energy: -140.098220 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -46.976 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: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -499.168357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.168357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.770144 (E_RNA) where: Base-Base interactions energy: -352.933 where: short stacking energy: -137.854 Base-Backbone interact. energy: -0.031 local terms energy: -146.805571 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -464.422132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.422132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.021219 (E_RNA) where: Base-Base interactions energy: -326.655 where: short stacking energy: -127.007 Base-Backbone interact. energy: -0.076 local terms energy: -138.290373 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -443.797955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.797955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.010687 (E_RNA) where: Base-Base interactions energy: -315.613 where: short stacking energy: -125.788 Base-Backbone interact. energy: -0.009 local terms energy: -130.389185 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -541.083286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.083286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.589897 (E_RNA) where: Base-Base interactions energy: -383.621 where: short stacking energy: -152.819 Base-Backbone interact. energy: -0.007 local terms energy: -159.468641 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -552.282319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.282319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.338424 (E_RNA) where: Base-Base interactions energy: -384.743 where: short stacking energy: -153.470 Base-Backbone interact. energy: -0.401 local terms energy: -167.194760 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -529.988967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.988967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.065578 (E_RNA) where: Base-Base interactions energy: -380.057 where: short stacking energy: -150.943 Base-Backbone interact. energy: -0.248 local terms energy: -150.270429 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -520.739678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.739678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.875968 (E_RNA) where: Base-Base interactions energy: -376.789 where: short stacking energy: -147.311 Base-Backbone interact. energy: -0.000 local terms energy: -144.087000 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -44.412 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -518.690621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.690621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.041384 (E_RNA) where: Base-Base interactions energy: -368.569 where: short stacking energy: -144.015 Base-Backbone interact. energy: -0.212 local terms energy: -150.292790 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.351 (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: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -511.584400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.584400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.897084 (E_RNA) where: Base-Base interactions energy: -367.418 where: short stacking energy: -143.479 Base-Backbone interact. energy: -0.019 local terms energy: -146.742294 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.282 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -503.249787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.249787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.667096 (E_RNA) where: Base-Base interactions energy: -347.787 where: short stacking energy: -134.172 Base-Backbone interact. energy: 1.458 local terms energy: -157.338469 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -498.970212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.970212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.535491 (E_RNA) where: Base-Base interactions energy: -349.918 where: short stacking energy: -132.888 Base-Backbone interact. energy: -0.021 local terms energy: -149.597202 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -471.796157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.796157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.324742 (E_RNA) where: Base-Base interactions energy: -350.478 where: short stacking energy: -132.489 Base-Backbone interact. energy: -0.194 local terms energy: -121.652645 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -432.187937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.187937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.746212 (E_RNA) where: Base-Base interactions energy: -314.042 where: short stacking energy: -129.407 Base-Backbone interact. energy: -0.252 local terms energy: -119.452270 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -549.056761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.056761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.374934 (E_RNA) where: Base-Base interactions energy: -389.854 where: short stacking energy: -159.677 Base-Backbone interact. energy: -0.121 local terms energy: -159.400546 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -51.739 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: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -536.065649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.065649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.236410 (E_RNA) where: Base-Base interactions energy: -379.178 where: short stacking energy: -145.435 Base-Backbone interact. energy: -0.010 local terms energy: -157.048379 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -530.453231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.453231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.853036 (E_RNA) where: Base-Base interactions energy: -374.860 where: short stacking energy: -149.518 Base-Backbone interact. energy: -0.020 local terms energy: -155.973120 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -49.937 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: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -521.976707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.976707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.243451 (E_RNA) where: Base-Base interactions energy: -366.076 where: short stacking energy: -135.821 Base-Backbone interact. energy: -0.001 local terms energy: -156.166742 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -44.858 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -521.522441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.522441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.846598 (E_RNA) where: Base-Base interactions energy: -369.156 where: short stacking energy: -144.713 Base-Backbone interact. energy: -0.240 local terms energy: -152.450077 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -44.546 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: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -524.688252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.688252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.713529 (E_RNA) where: Base-Base interactions energy: -381.767 where: short stacking energy: -153.279 Base-Backbone interact. energy: -0.046 local terms energy: -144.357787 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -512.687576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.687576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.347098 (E_RNA) where: Base-Base interactions energy: -369.958 where: short stacking energy: -139.049 Base-Backbone interact. energy: -0.016 local terms energy: -143.372416 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -496.578906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.578906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.295019 (E_RNA) where: Base-Base interactions energy: -355.506 where: short stacking energy: -142.524 Base-Backbone interact. energy: -0.025 local terms energy: -141.764289 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -490.879029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.879029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.596856 (E_RNA) where: Base-Base interactions energy: -350.843 where: short stacking energy: -139.155 Base-Backbone interact. energy: -0.101 local terms energy: -140.652303 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -48.393 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: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -455.899871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.899871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.223187 (E_RNA) where: Base-Base interactions energy: -321.897 where: short stacking energy: -130.603 Base-Backbone interact. energy: -0.035 local terms energy: -137.121190 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -42.814 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.830 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -550.555650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.555650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.031383 (E_RNA) where: Base-Base interactions energy: -390.160 where: short stacking energy: -156.369 Base-Backbone interact. energy: -0.288 local terms energy: -160.583090 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -537.035116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.035116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.408786 (E_RNA) where: Base-Base interactions energy: -378.922 where: short stacking energy: -148.087 Base-Backbone interact. energy: -0.003 local terms energy: -159.863676 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -531.678732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.678732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.307319 (E_RNA) where: Base-Base interactions energy: -375.943 where: short stacking energy: -150.410 Base-Backbone interact. energy: -0.002 local terms energy: -156.362855 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -49.400 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: 152 Temperature: 1.050000 Total energy: -527.442593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.442593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.842230 (E_RNA) where: Base-Base interactions energy: -377.750 where: short stacking energy: -147.297 Base-Backbone interact. energy: -0.001 local terms energy: -150.090370 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -524.392974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.392974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.409529 (E_RNA) where: Base-Base interactions energy: -375.074 where: short stacking energy: -143.145 Base-Backbone interact. energy: -0.003 local terms energy: -149.704775 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -502.459915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.459915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.970792 (E_RNA) where: Base-Base interactions energy: -359.094 where: short stacking energy: -136.749 Base-Backbone interact. energy: -0.032 local terms energy: -143.844799 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -44.092 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: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -504.262263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.262263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.698662 (E_RNA) where: Base-Base interactions energy: -368.516 where: short stacking energy: -144.884 Base-Backbone interact. energy: -0.002 local terms energy: -136.180679 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -503.713238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.713238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.942079 (E_RNA) where: Base-Base interactions energy: -359.664 where: short stacking energy: -140.131 Base-Backbone interact. energy: -0.279 local terms energy: -143.999143 where: bonds (distance) C4'-P energy: -7.789 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -45.901 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: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -483.860746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.860746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.091121 (E_RNA) where: Base-Base interactions energy: -348.241 where: short stacking energy: -134.451 Base-Backbone interact. energy: -0.002 local terms energy: -136.082983 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -479.773496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.773496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.267930 (E_RNA) where: Base-Base interactions energy: -338.233 where: short stacking energy: -135.407 Base-Backbone interact. energy: -0.059 local terms energy: -141.975095 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -544.578716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.578716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.840817 (E_RNA) where: Base-Base interactions energy: -386.837 where: short stacking energy: -152.655 Base-Backbone interact. energy: -0.002 local terms energy: -158.260763 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -539.484751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.484751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.727492 (E_RNA) where: Base-Base interactions energy: -382.486 where: short stacking energy: -155.213 Base-Backbone interact. energy: -0.000 local terms energy: -157.241379 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -50.158 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: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -530.924825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.924825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.032708 (E_RNA) where: Base-Base interactions energy: -367.335 where: short stacking energy: -144.529 Base-Backbone interact. energy: -0.006 local terms energy: -163.691386 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -48.668 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: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -533.913330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.913330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.035479 (E_RNA) where: Base-Base interactions energy: -375.247 where: short stacking energy: -150.811 Base-Backbone interact. energy: -0.001 local terms energy: -159.469143 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -522.261847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.261847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.423124 (E_RNA) where: Base-Base interactions energy: -369.175 where: short stacking energy: -142.019 Base-Backbone interact. energy: -0.124 local terms energy: -153.145056 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -516.151603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.151603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.355020 (E_RNA) where: Base-Base interactions energy: -377.350 where: short stacking energy: -141.357 Base-Backbone interact. energy: -0.026 local terms energy: -138.978868 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -482.483591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.483591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.845186 (E_RNA) where: Base-Base interactions energy: -338.654 where: short stacking energy: -135.108 Base-Backbone interact. energy: -0.272 local terms energy: -143.919340 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -43.885 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -505.334467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.334467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.473343 (E_RNA) where: Base-Base interactions energy: -374.163 where: short stacking energy: -139.999 Base-Backbone interact. energy: -0.008 local terms energy: -132.302332 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -486.270425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.270425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.520817 (E_RNA) where: Base-Base interactions energy: -351.980 where: short stacking energy: -134.086 Base-Backbone interact. energy: -0.206 local terms energy: -135.026309 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -474.203237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.203237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.175586 (E_RNA) where: Base-Base interactions energy: -337.549 where: short stacking energy: -128.486 Base-Backbone interact. energy: -0.008 local terms energy: -137.742413 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -43.200 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -541.632478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.632478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.787333 (E_RNA) where: Base-Base interactions energy: -383.943 where: short stacking energy: -149.152 Base-Backbone interact. energy: -0.006 local terms energy: -157.920760 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -542.893555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.893555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.155098 (E_RNA) where: Base-Base interactions energy: -379.594 where: short stacking energy: -150.151 Base-Backbone interact. energy: -0.005 local terms energy: -163.716567 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -534.212519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.212519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.608973 (E_RNA) where: Base-Base interactions energy: -382.951 where: short stacking energy: -146.897 Base-Backbone interact. energy: -0.263 local terms energy: -151.394989 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -46.234 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: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -524.846266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.846266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.221069 (E_RNA) where: Base-Base interactions energy: -369.508 where: short stacking energy: -150.446 Base-Backbone interact. energy: -0.007 local terms energy: -155.705551 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -514.834283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.834283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.498908 (E_RNA) where: Base-Base interactions energy: -371.422 where: short stacking energy: -151.549 Base-Backbone interact. energy: -0.014 local terms energy: -144.063338 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -47.933 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: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -512.738979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.738979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.008542 (E_RNA) where: Base-Base interactions energy: -366.130 where: short stacking energy: -150.939 Base-Backbone interact. energy: -0.029 local terms energy: -146.849112 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -43.440 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: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -496.496695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.496695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.448814 (E_RNA) where: Base-Base interactions energy: -350.518 where: short stacking energy: -135.090 Base-Backbone interact. energy: -0.280 local terms energy: -146.650652 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -479.931591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.931591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.339294 (E_RNA) where: Base-Base interactions energy: -339.543 where: short stacking energy: -125.834 Base-Backbone interact. energy: -0.071 local terms energy: -141.725499 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -44.267 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: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -489.503197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.503197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.877236 (E_RNA) where: Base-Base interactions energy: -347.918 where: short stacking energy: -133.815 Base-Backbone interact. energy: -0.003 local terms energy: -144.944080 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -43.863 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.987 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -485.689014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.689014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.480366 (E_RNA) where: Base-Base interactions energy: -349.067 where: short stacking energy: -136.360 Base-Backbone interact. energy: -0.002 local terms energy: -137.412019 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -548.878753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.878753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.233510 (E_RNA) where: Base-Base interactions energy: -386.981 where: short stacking energy: -154.930 Base-Backbone interact. energy: -0.019 local terms energy: -162.232882 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -49.116 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: 155 Temperature: 0.950000 Total energy: -535.181420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.181420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.362401 (E_RNA) where: Base-Base interactions energy: -377.724 where: short stacking energy: -145.660 Base-Backbone interact. energy: -0.003 local terms energy: -157.635572 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -47.865 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: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -540.353483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.353483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.475168 (E_RNA) where: Base-Base interactions energy: -379.331 where: short stacking energy: -145.379 Base-Backbone interact. energy: -0.220 local terms energy: -160.986960 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -538.308408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.308408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.409273 (E_RNA) where: Base-Base interactions energy: -376.311 where: short stacking energy: -141.806 Base-Backbone interact. energy: -0.122 local terms energy: -161.975736 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -46.639 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: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -517.399569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.399569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.696338 (E_RNA) where: Base-Base interactions energy: -371.213 where: short stacking energy: -153.360 Base-Backbone interact. energy: -0.550 local terms energy: -145.933294 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -502.378944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.378944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.575146 (E_RNA) where: Base-Base interactions energy: -371.003 where: short stacking energy: -144.807 Base-Backbone interact. energy: -0.002 local terms energy: -131.570368 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -45.226 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: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -497.165789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.165789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.257823 (E_RNA) where: Base-Base interactions energy: -346.785 where: short stacking energy: -137.342 Base-Backbone interact. energy: -0.575 local terms energy: -150.898624 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -505.902832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.902832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.588638 (E_RNA) where: Base-Base interactions energy: -364.281 where: short stacking energy: -137.689 Base-Backbone interact. energy: 0.021 local terms energy: -142.328197 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -46.793 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: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -479.281753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.281753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.929862 (E_RNA) where: Base-Base interactions energy: -344.815 where: short stacking energy: -125.930 Base-Backbone interact. energy: -0.015 local terms energy: -135.099549 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -41.546 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: 155 Temperature: 1.350000 Total energy: -481.972779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.972779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.281180 (E_RNA) where: Base-Base interactions energy: -350.974 where: short stacking energy: -136.953 Base-Backbone interact. energy: -0.043 local terms energy: -131.263808 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -43.784 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: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -551.834956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.834956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.218107 (E_RNA) where: Base-Base interactions energy: -382.676 where: short stacking energy: -147.844 Base-Backbone interact. energy: -0.176 local terms energy: -169.365811 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -48.454 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: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -541.185769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.185769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.466758 (E_RNA) where: Base-Base interactions energy: -374.831 where: short stacking energy: -144.406 Base-Backbone interact. energy: -0.041 local terms energy: -166.594689 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -47.406 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: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -547.571253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.571253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.789778 (E_RNA) where: Base-Base interactions energy: -379.817 where: short stacking energy: -150.462 Base-Backbone interact. energy: -0.000 local terms energy: -167.972061 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -49.953 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: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -524.630264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.630264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.126514 (E_RNA) where: Base-Base interactions energy: -377.073 where: short stacking energy: -151.101 Base-Backbone interact. energy: -0.666 local terms energy: -148.169596 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -518.825582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.825582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.961214 (E_RNA) where: Base-Base interactions energy: -369.672 where: short stacking energy: -141.364 Base-Backbone interact. energy: -0.010 local terms energy: -149.279356 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -512.605978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.605978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.659826 (E_RNA) where: Base-Base interactions energy: -372.953 where: short stacking energy: -144.679 Base-Backbone interact. energy: -0.010 local terms energy: -142.938993 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.243 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -514.971774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.971774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.712719 (E_RNA) where: Base-Base interactions energy: -367.565 where: short stacking energy: -142.956 Base-Backbone interact. energy: -0.002 local terms energy: -148.145693 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -483.028770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.028770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.722455 (E_RNA) where: Base-Base interactions energy: -345.923 where: short stacking energy: -135.416 Base-Backbone interact. energy: -0.001 local terms energy: -137.798545 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -478.791555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.791555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.320915 (E_RNA) where: Base-Base interactions energy: -334.844 where: short stacking energy: -129.387 Base-Backbone interact. energy: -0.002 local terms energy: -144.474834 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -469.253676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.253676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.606071 (E_RNA) where: Base-Base interactions energy: -347.068 where: short stacking energy: -131.144 Base-Backbone interact. energy: -0.008 local terms energy: -122.530165 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -554.064406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.064406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.229982 (E_RNA) where: Base-Base interactions energy: -387.801 where: short stacking energy: -150.738 Base-Backbone interact. energy: -0.002 local terms energy: -166.427130 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -551.870995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.870995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.190132 (E_RNA) where: Base-Base interactions energy: -382.601 where: short stacking energy: -150.762 Base-Backbone interact. energy: -0.004 local terms energy: -170.393572 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -547.284343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.284343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.716908 (E_RNA) where: Base-Base interactions energy: -382.156 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.064 local terms energy: -166.631398 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -523.170772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.170772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.343557 (E_RNA) where: Base-Base interactions energy: -363.666 where: short stacking energy: -137.102 Base-Backbone interact. energy: -0.022 local terms energy: -159.655291 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -50.493 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: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -513.977221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.977221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.474857 (E_RNA) where: Base-Base interactions energy: -374.585 where: short stacking energy: -143.482 Base-Backbone interact. energy: 0.265 local terms energy: -140.154136 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -511.491196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.491196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.698163 (E_RNA) where: Base-Base interactions energy: -362.050 where: short stacking energy: -140.433 Base-Backbone interact. energy: -0.006 local terms energy: -149.642057 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -502.266076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.266076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.404268 (E_RNA) where: Base-Base interactions energy: -355.581 where: short stacking energy: -137.032 Base-Backbone interact. energy: -0.042 local terms energy: -147.781045 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -45.156 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -505.323736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.323736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.606373 (E_RNA) where: Base-Base interactions energy: -367.316 where: short stacking energy: -141.309 Base-Backbone interact. energy: -0.001 local terms energy: -139.651804 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -488.057426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.057426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.381276 (E_RNA) where: Base-Base interactions energy: -359.925 where: short stacking energy: -139.378 Base-Backbone interact. energy: -0.023 local terms energy: -128.433386 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -458.526848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.526848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.922834 (E_RNA) where: Base-Base interactions energy: -336.834 where: short stacking energy: -125.884 Base-Backbone interact. energy: -0.011 local terms energy: -122.077907 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -40.959 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: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -548.603461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.603461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.689964 (E_RNA) where: Base-Base interactions energy: -383.825 where: short stacking energy: -148.029 Base-Backbone interact. energy: -0.157 local terms energy: -164.707604 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -46.045 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: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -535.169303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.169303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.267903 (E_RNA) where: Base-Base interactions energy: -370.697 where: short stacking energy: -140.434 Base-Backbone interact. energy: -0.007 local terms energy: -166.092064 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -542.151769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.151769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.602109 (E_RNA) where: Base-Base interactions energy: -379.989 where: short stacking energy: -151.055 Base-Backbone interact. energy: -0.042 local terms energy: -162.570816 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -508.878197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.878197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.166783 (E_RNA) where: Base-Base interactions energy: -356.106 where: short stacking energy: -137.331 Base-Backbone interact. energy: -0.005 local terms energy: -153.055965 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -46.088 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: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -522.166814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.166814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.349535 (E_RNA) where: Base-Base interactions energy: -366.898 where: short stacking energy: -142.870 Base-Backbone interact. energy: -0.027 local terms energy: -155.424472 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -45.638 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: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -497.574147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.574147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.779437 (E_RNA) where: Base-Base interactions energy: -357.973 where: short stacking energy: -134.605 Base-Backbone interact. energy: -0.037 local terms energy: -140.200948 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -43.317 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -499.862084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.862084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.546775 (E_RNA) where: Base-Base interactions energy: -350.724 where: short stacking energy: -136.941 Base-Backbone interact. energy: -0.002 local terms energy: -152.206925 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.386 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -503.402473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.402473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.049163 (E_RNA) where: Base-Base interactions energy: -358.438 where: short stacking energy: -141.677 Base-Backbone interact. energy: -0.119 local terms energy: -145.492613 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -455.436225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.436225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.897561 (E_RNA) where: Base-Base interactions energy: -331.036 where: short stacking energy: -126.250 Base-Backbone interact. energy: 0.711 local terms energy: -125.572475 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -12.088 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -43.011 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: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -472.005463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.005463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.008303 (E_RNA) where: Base-Base interactions energy: -335.816 where: short stacking energy: -128.074 Base-Backbone interact. energy: -0.617 local terms energy: -136.575882 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -545.875085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.875085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.092049 (E_RNA) where: Base-Base interactions energy: -382.955 where: short stacking energy: -153.765 Base-Backbone interact. energy: -0.008 local terms energy: -163.129394 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -48.932 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: 159 Temperature: 0.950000 Total energy: -551.033267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.033267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.223641 (E_RNA) where: Base-Base interactions energy: -389.035 where: short stacking energy: -157.099 Base-Backbone interact. energy: -0.077 local terms energy: -164.347417 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.236 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -538.952016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.952016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.371595 (E_RNA) where: Base-Base interactions energy: -375.150 where: short stacking energy: -154.945 Base-Backbone interact. energy: -0.282 local terms energy: -164.179391 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -524.563865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.563865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.065318 (E_RNA) where: Base-Base interactions energy: -368.829 where: short stacking energy: -144.296 Base-Backbone interact. energy: -0.003 local terms energy: -156.233715 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -520.236462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.236462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.730386 (E_RNA) where: Base-Base interactions energy: -364.247 where: short stacking energy: -139.136 Base-Backbone interact. energy: -0.034 local terms energy: -156.449544 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -523.305367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.305367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.364716 (E_RNA) where: Base-Base interactions energy: -373.265 where: short stacking energy: -145.753 Base-Backbone interact. energy: -0.155 local terms energy: -149.945182 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -51.485 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: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -489.645174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.645174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.729458 (E_RNA) where: Base-Base interactions energy: -351.249 where: short stacking energy: -129.906 Base-Backbone interact. energy: -0.029 local terms energy: -139.307671 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -498.827699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.827699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.345606 (E_RNA) where: Base-Base interactions energy: -355.695 where: short stacking energy: -135.447 Base-Backbone interact. energy: 0.438 local terms energy: -144.088725 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -44.127 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: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -491.122300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.122300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.829159 (E_RNA) where: Base-Base interactions energy: -355.818 where: short stacking energy: -135.609 Base-Backbone interact. energy: -0.012 local terms energy: -136.266071 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -476.289000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.289000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.970314 (E_RNA) where: Base-Base interactions energy: -350.108 where: short stacking energy: -130.997 Base-Backbone interact. energy: -0.001 local terms energy: -126.861900 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -44.303 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: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -539.102188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.102188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.900372 (E_RNA) where: Base-Base interactions energy: -384.676 where: short stacking energy: -151.986 Base-Backbone interact. energy: -0.004 local terms energy: -156.054003 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -538.868937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.868937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.964903 (E_RNA) where: Base-Base interactions energy: -382.814 where: short stacking energy: -149.837 Base-Backbone interact. energy: -0.040 local terms energy: -156.111665 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -46.496 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: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -522.623185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.623185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.360957 (E_RNA) where: Base-Base interactions energy: -370.994 where: short stacking energy: -143.251 Base-Backbone interact. energy: -0.042 local terms energy: -152.324834 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -46.940 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: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -507.557907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.557907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.700149 (E_RNA) where: Base-Base interactions energy: -369.269 where: short stacking energy: -148.980 Base-Backbone interact. energy: 0.005 local terms energy: -138.637302 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -507.170453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.170453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.569274 (E_RNA) where: Base-Base interactions energy: -365.944 where: short stacking energy: -141.198 Base-Backbone interact. energy: -0.001 local terms energy: -141.624442 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -44.831 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: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -511.834804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.834804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.151953 (E_RNA) where: Base-Base interactions energy: -363.220 where: short stacking energy: -140.922 Base-Backbone interact. energy: -0.014 local terms energy: -149.238059 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -486.386723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.386723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.561176 (E_RNA) where: Base-Base interactions energy: -349.592 where: short stacking energy: -129.290 Base-Backbone interact. energy: -0.666 local terms energy: -136.303475 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -41.976 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -486.515100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.515100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.885648 (E_RNA) where: Base-Base interactions energy: -345.902 where: short stacking energy: -137.802 Base-Backbone interact. energy: -0.030 local terms energy: -140.954067 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -45.910 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: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -485.064349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.064349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.526303 (E_RNA) where: Base-Base interactions energy: -345.844 where: short stacking energy: -139.626 Base-Backbone interact. energy: -0.009 local terms energy: -139.978497 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -468.891473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.891473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.317287 (E_RNA) where: Base-Base interactions energy: -329.285 where: short stacking energy: -125.901 Base-Backbone interact. energy: -0.099 local terms energy: -139.933723 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -43.200 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -544.511810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.511810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.700217 (E_RNA) where: Base-Base interactions energy: -379.528 where: short stacking energy: -144.643 Base-Backbone interact. energy: -0.062 local terms energy: -165.625798 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -537.398558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.398558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.540043 (E_RNA) where: Base-Base interactions energy: -384.940 where: short stacking energy: -148.521 Base-Backbone interact. energy: -0.002 local terms energy: -152.598054 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -45.295 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -520.160350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.160350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.240910 (E_RNA) where: Base-Base interactions energy: -367.114 where: short stacking energy: -138.980 Base-Backbone interact. energy: -0.003 local terms energy: -153.123661 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -45.348 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -510.394370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.394370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.760434 (E_RNA) where: Base-Base interactions energy: -366.780 where: short stacking energy: -141.657 Base-Backbone interact. energy: -0.610 local terms energy: -143.370316 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -43.012 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -510.723469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.723469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.305772 (E_RNA) where: Base-Base interactions energy: -360.623 where: short stacking energy: -133.443 Base-Backbone interact. energy: -0.173 local terms energy: -150.509869 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -45.237 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: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -520.088533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.088533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.464014 (E_RNA) where: Base-Base interactions energy: -367.833 where: short stacking energy: -145.555 Base-Backbone interact. energy: -0.018 local terms energy: -153.711889 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -488.149448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.149448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.902600 (E_RNA) where: Base-Base interactions energy: -340.976 where: short stacking energy: -128.516 Base-Backbone interact. energy: -0.035 local terms energy: -147.891469 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -493.466755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.466755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.893746 (E_RNA) where: Base-Base interactions energy: -347.856 where: short stacking energy: -138.410 Base-Backbone interact. energy: -0.468 local terms energy: -145.568923 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -475.165509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.165509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.474231 (E_RNA) where: Base-Base interactions energy: -345.700 where: short stacking energy: -137.650 Base-Backbone interact. energy: 0.532 local terms energy: -130.305874 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -476.721955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.721955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.380588 (E_RNA) where: Base-Base interactions energy: -343.923 where: short stacking energy: -130.491 Base-Backbone interact. energy: -0.006 local terms energy: -133.582769 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -538.338770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.338770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.425393 (E_RNA) where: Base-Base interactions energy: -389.076 where: short stacking energy: -153.956 Base-Backbone interact. energy: -0.296 local terms energy: -152.821281 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.768 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -548.959874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.959874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.124328 (E_RNA) where: Base-Base interactions energy: -383.454 where: short stacking energy: -156.601 Base-Backbone interact. energy: -0.031 local terms energy: -165.639577 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -49.739 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: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -531.002626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.002626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.669773 (E_RNA) where: Base-Base interactions energy: -374.232 where: short stacking energy: -147.638 Base-Backbone interact. energy: -0.001 local terms energy: -157.436684 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -47.464 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: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -518.943092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.943092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.053888 (E_RNA) where: Base-Base interactions energy: -373.846 where: short stacking energy: -146.222 Base-Backbone interact. energy: -0.047 local terms energy: -145.160858 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -45.663 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: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -518.615389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.615389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.429717 (E_RNA) where: Base-Base interactions energy: -367.668 where: short stacking energy: -139.534 Base-Backbone interact. energy: -0.003 local terms energy: -151.759288 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -513.375601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.375601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.946464 (E_RNA) where: Base-Base interactions energy: -358.953 where: short stacking energy: -131.870 Base-Backbone interact. energy: -0.240 local terms energy: -155.987369 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -490.399467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.399467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.779709 (E_RNA) where: Base-Base interactions energy: -351.906 where: short stacking energy: -140.272 Base-Backbone interact. energy: -0.004 local terms energy: -138.869483 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -489.299065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.299065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.722800 (E_RNA) where: Base-Base interactions energy: -350.866 where: short stacking energy: -134.715 Base-Backbone interact. energy: -0.015 local terms energy: -138.873166 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -484.065356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.065356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.698443 (E_RNA) where: Base-Base interactions energy: -355.534 where: short stacking energy: -136.467 Base-Backbone interact. energy: -0.009 local terms energy: -129.154817 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -460.600881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.600881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.271839 (E_RNA) where: Base-Base interactions energy: -331.275 where: short stacking energy: -124.639 Base-Backbone interact. energy: 0.381 local terms energy: -130.378325 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -545.127059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.127059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.405337 (E_RNA) where: Base-Base interactions energy: -385.014 where: short stacking energy: -153.109 Base-Backbone interact. energy: -0.003 local terms energy: -160.387913 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -48.962 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: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -538.743570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.743570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.817245 (E_RNA) where: Base-Base interactions energy: -381.923 where: short stacking energy: -148.459 Base-Backbone interact. energy: -0.042 local terms energy: -156.851800 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -542.544295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.544295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.775376 (E_RNA) where: Base-Base interactions energy: -379.571 where: short stacking energy: -149.030 Base-Backbone interact. energy: -0.633 local terms energy: -162.571255 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -529.470503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.470503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.508351 (E_RNA) where: Base-Base interactions energy: -375.769 where: short stacking energy: -143.188 Base-Backbone interact. energy: -0.002 local terms energy: -153.736710 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -512.754535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.754535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.257505 (E_RNA) where: Base-Base interactions energy: -370.308 where: short stacking energy: -144.931 Base-Backbone interact. energy: -0.280 local terms energy: -142.669561 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -43.710 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -503.907221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.907221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.243781 (E_RNA) where: Base-Base interactions energy: -363.420 where: short stacking energy: -140.614 Base-Backbone interact. energy: -0.035 local terms energy: -140.788941 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -44.799 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: 163 Temperature: 1.200000 Total energy: -504.519421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.519421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.863818 (E_RNA) where: Base-Base interactions energy: -352.878 where: short stacking energy: -138.819 Base-Backbone interact. energy: -0.001 local terms energy: -151.984597 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -489.172471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.172471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.332909 (E_RNA) where: Base-Base interactions energy: -352.301 where: short stacking energy: -128.968 Base-Backbone interact. energy: -0.012 local terms energy: -139.019987 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -476.310188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.310188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.032843 (E_RNA) where: Base-Base interactions energy: -337.474 where: short stacking energy: -131.131 Base-Backbone interact. energy: -0.088 local terms energy: -139.471475 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -44.065 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -466.846838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.846838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.372582 (E_RNA) where: Base-Base interactions energy: -343.371 where: short stacking energy: -127.711 Base-Backbone interact. energy: -0.259 local terms energy: -123.742788 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -546.009061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.009061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.127589 (E_RNA) where: Base-Base interactions energy: -389.717 where: short stacking energy: -156.924 Base-Backbone interact. energy: -0.170 local terms energy: -156.241107 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -532.894261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.894261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.587814 (E_RNA) where: Base-Base interactions energy: -384.261 where: short stacking energy: -144.590 Base-Backbone interact. energy: -0.052 local terms energy: -149.714671 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -533.332788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.332788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.998034 (E_RNA) where: Base-Base interactions energy: -381.367 where: short stacking energy: -141.019 Base-Backbone interact. energy: -0.288 local terms energy: -152.343539 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -45.246 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: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -529.644983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.644983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.012018 (E_RNA) where: Base-Base interactions energy: -368.181 where: short stacking energy: -144.497 Base-Backbone interact. energy: -0.004 local terms energy: -161.827163 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -48.068 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: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -516.422599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.422599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.620314 (E_RNA) where: Base-Base interactions energy: -367.884 where: short stacking energy: -142.952 Base-Backbone interact. energy: -0.000 local terms energy: -149.735496 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -504.664532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.664532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.754433 (E_RNA) where: Base-Base interactions energy: -362.283 where: short stacking energy: -136.776 Base-Backbone interact. energy: -0.327 local terms energy: -142.144098 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -42.699 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: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -492.633694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.633694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.847331 (E_RNA) where: Base-Base interactions energy: -356.585 where: short stacking energy: -134.355 Base-Backbone interact. energy: -0.003 local terms energy: -136.259301 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -42.752 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: 164 Temperature: 1.250000 Total energy: -489.924826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.924826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.366737 (E_RNA) where: Base-Base interactions energy: -359.231 where: short stacking energy: -136.662 Base-Backbone interact. energy: -0.002 local terms energy: -131.133701 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -472.479921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.479921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.593075 (E_RNA) where: Base-Base interactions energy: -338.983 where: short stacking energy: -136.290 Base-Backbone interact. energy: -0.049 local terms energy: -134.561613 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -467.287184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.287184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.349876 (E_RNA) where: Base-Base interactions energy: -332.736 where: short stacking energy: -119.859 Base-Backbone interact. energy: -0.046 local terms energy: -135.568172 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -549.706441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.706441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.035232 (E_RNA) where: Base-Base interactions energy: -387.201 where: short stacking energy: -155.105 Base-Backbone interact. energy: -0.005 local terms energy: -162.830012 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -540.597273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.597273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.833133 (E_RNA) where: Base-Base interactions energy: -377.994 where: short stacking energy: -146.540 Base-Backbone interact. energy: -0.122 local terms energy: -162.791583 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -529.028778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.028778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.168003 (E_RNA) where: Base-Base interactions energy: -374.937 where: short stacking energy: -145.057 Base-Backbone interact. energy: -0.295 local terms energy: -153.936678 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -519.725449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.725449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.497279 (E_RNA) where: Base-Base interactions energy: -366.507 where: short stacking energy: -147.317 Base-Backbone interact. energy: -0.057 local terms energy: -153.933213 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -521.761656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.761656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.062313 (E_RNA) where: Base-Base interactions energy: -368.701 where: short stacking energy: -146.789 Base-Backbone interact. energy: -0.000 local terms energy: -153.857272 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -494.861822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.861822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.222394 (E_RNA) where: Base-Base interactions energy: -352.058 where: short stacking energy: -132.493 Base-Backbone interact. energy: -0.007 local terms energy: -143.157395 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -495.212859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.212859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.649651 (E_RNA) where: Base-Base interactions energy: -360.282 where: short stacking energy: -147.090 Base-Backbone interact. energy: -0.006 local terms energy: -135.361613 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -42.068 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: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -473.993988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.993988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.373942 (E_RNA) where: Base-Base interactions energy: -331.237 where: short stacking energy: -128.589 Base-Backbone interact. energy: -0.203 local terms energy: -143.084689 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -474.106477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.106477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.629021 (E_RNA) where: Base-Base interactions energy: -338.027 where: short stacking energy: -135.460 Base-Backbone interact. energy: -0.033 local terms energy: -136.568540 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -459.829444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.829444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.669441 (E_RNA) where: Base-Base interactions energy: -327.755 where: short stacking energy: -125.957 Base-Backbone interact. energy: -0.314 local terms energy: -132.599652 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -549.248038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.248038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.456933 (E_RNA) where: Base-Base interactions energy: -386.369 where: short stacking energy: -155.872 Base-Backbone interact. energy: -0.000 local terms energy: -163.563644 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -53.042 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -541.247043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.247043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.556276 (E_RNA) where: Base-Base interactions energy: -386.584 where: short stacking energy: -152.071 Base-Backbone interact. energy: -0.002 local terms energy: -156.093115 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -528.975877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.975877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.331739 (E_RNA) where: Base-Base interactions energy: -367.877 where: short stacking energy: -144.896 Base-Backbone interact. energy: -0.006 local terms energy: -162.157550 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -532.804692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.804692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.936762 (E_RNA) where: Base-Base interactions energy: -375.679 where: short stacking energy: -151.065 Base-Backbone interact. energy: -0.042 local terms energy: -157.844493 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -508.968147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.968147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.578444 (E_RNA) where: Base-Base interactions energy: -373.657 where: short stacking energy: -146.840 Base-Backbone interact. energy: -0.123 local terms energy: -135.798461 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -513.875277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.875277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.193269 (E_RNA) where: Base-Base interactions energy: -368.544 where: short stacking energy: -140.241 Base-Backbone interact. energy: 0.035 local terms energy: -145.684079 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -500.377914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.377914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.819100 (E_RNA) where: Base-Base interactions energy: -353.100 where: short stacking energy: -139.396 Base-Backbone interact. energy: -0.055 local terms energy: -147.663752 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -46.520 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: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -474.697234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.697234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.587581 (E_RNA) where: Base-Base interactions energy: -337.151 where: short stacking energy: -128.573 Base-Backbone interact. energy: -0.117 local terms energy: -138.319169 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -39.753 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: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -497.363867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.363867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.732548 (E_RNA) where: Base-Base interactions energy: -347.538 where: short stacking energy: -136.304 Base-Backbone interact. energy: -0.132 local terms energy: -150.409938 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -457.948116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.948116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.169942 (E_RNA) where: Base-Base interactions energy: -338.963 where: short stacking energy: -126.236 Base-Backbone interact. energy: -0.109 local terms energy: -119.097664 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -39.068 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: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -552.196862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.196862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.242817 (E_RNA) where: Base-Base interactions energy: -384.309 where: short stacking energy: -147.136 Base-Backbone interact. energy: -0.013 local terms energy: -167.920870 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -541.812601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.812601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.286866 (E_RNA) where: Base-Base interactions energy: -378.010 where: short stacking energy: -151.281 Base-Backbone interact. energy: -0.001 local terms energy: -164.768209 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.474 (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: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -548.546501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.546501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.687148 (E_RNA) where: Base-Base interactions energy: -384.094 where: short stacking energy: -149.532 Base-Backbone interact. energy: -0.058 local terms energy: -164.535199 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -514.026569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.026569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.305449 (E_RNA) where: Base-Base interactions energy: -365.235 where: short stacking energy: -143.745 Base-Backbone interact. energy: -0.007 local terms energy: -149.063606 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -47.937 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: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -516.274869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.274869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.617372 (E_RNA) where: Base-Base interactions energy: -362.698 where: short stacking energy: -144.264 Base-Backbone interact. energy: -0.184 local terms energy: -154.340309 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -502.976246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.976246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.150974 (E_RNA) where: Base-Base interactions energy: -355.215 where: short stacking energy: -137.452 Base-Backbone interact. energy: -0.123 local terms energy: -147.812418 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -494.351613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.351613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.706264 (E_RNA) where: Base-Base interactions energy: -349.472 where: short stacking energy: -131.811 Base-Backbone interact. energy: -0.025 local terms energy: -145.208908 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -41.533 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -476.654761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.654761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.120239 (E_RNA) where: Base-Base interactions energy: -350.193 where: short stacking energy: -132.087 Base-Backbone interact. energy: -0.748 local terms energy: -126.179118 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -480.105682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.105682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.985769 (E_RNA) where: Base-Base interactions energy: -343.955 where: short stacking energy: -130.958 Base-Backbone interact. energy: -0.010 local terms energy: -137.021250 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -444.533751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.533751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.128548 (E_RNA) where: Base-Base interactions energy: -330.668 where: short stacking energy: -121.688 Base-Backbone interact. energy: -0.156 local terms energy: -115.303726 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -11.572 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -538.372575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.372575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.702245 (E_RNA) where: Base-Base interactions energy: -377.694 where: short stacking energy: -152.986 Base-Backbone interact. energy: -0.013 local terms energy: -161.322892 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -533.126063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.126063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.614871 (E_RNA) where: Base-Base interactions energy: -380.293 where: short stacking energy: -145.165 Base-Backbone interact. energy: -0.001 local terms energy: -153.906017 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -523.922019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.922019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.040101 (E_RNA) where: Base-Base interactions energy: -371.526 where: short stacking energy: -141.222 Base-Backbone interact. energy: -1.229 local terms energy: -151.756998 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -537.249513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.249513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.468146 (E_RNA) where: Base-Base interactions energy: -381.547 where: short stacking energy: -148.806 Base-Backbone interact. energy: -0.009 local terms energy: -155.912527 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -508.523475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.523475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.940010 (E_RNA) where: Base-Base interactions energy: -350.698 where: short stacking energy: -139.968 Base-Backbone interact. energy: -0.002 local terms energy: -158.240011 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -519.690923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.690923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.393631 (E_RNA) where: Base-Base interactions energy: -366.432 where: short stacking energy: -141.228 Base-Backbone interact. energy: -0.124 local terms energy: -153.837390 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -497.160982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.160982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.618913 (E_RNA) where: Base-Base interactions energy: -361.776 where: short stacking energy: -140.817 Base-Backbone interact. energy: -0.302 local terms energy: -135.540629 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -44.068 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: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -482.430205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.430205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.992045 (E_RNA) where: Base-Base interactions energy: -340.161 where: short stacking energy: -134.622 Base-Backbone interact. energy: -0.011 local terms energy: -143.338863 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: 0.562 (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: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -473.233790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.233790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.525746 (E_RNA) where: Base-Base interactions energy: -349.962 where: short stacking energy: -130.246 Base-Backbone interact. energy: -0.012 local terms energy: -123.551894 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -48.300 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: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -459.664232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.664232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.077006 (E_RNA) where: Base-Base interactions energy: -342.520 where: short stacking energy: -133.117 Base-Backbone interact. energy: -0.249 local terms energy: -117.307225 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -39.785 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: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -538.132574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.132574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.443471 (E_RNA) where: Base-Base interactions energy: -376.528 where: short stacking energy: -148.484 Base-Backbone interact. energy: -0.011 local terms energy: -161.904148 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -49.683 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: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -546.393590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.393590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.470239 (E_RNA) where: Base-Base interactions energy: -378.276 where: short stacking energy: -151.155 Base-Backbone interact. energy: -0.021 local terms energy: -168.173749 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -520.270668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.270668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.022809 (E_RNA) where: Base-Base interactions energy: -371.563 where: short stacking energy: -142.113 Base-Backbone interact. energy: -0.049 local terms energy: -149.565633 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.752 (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: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -531.527339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.527339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.716651 (E_RNA) where: Base-Base interactions energy: -380.125 where: short stacking energy: -146.333 Base-Backbone interact. energy: -0.145 local terms energy: -151.990760 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -516.375053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.375053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.865628 (E_RNA) where: Base-Base interactions energy: -361.372 where: short stacking energy: -140.090 Base-Backbone interact. energy: -0.037 local terms energy: -155.456907 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -503.486247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.486247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.072730 (E_RNA) where: Base-Base interactions energy: -364.881 where: short stacking energy: -144.388 Base-Backbone interact. energy: -0.067 local terms energy: -139.124300 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -504.067715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.067715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.587226 (E_RNA) where: Base-Base interactions energy: -359.156 where: short stacking energy: -144.597 Base-Backbone interact. energy: 1.359 local terms energy: -146.790304 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -49.434 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: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -491.992684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.992684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.509616 (E_RNA) where: Base-Base interactions energy: -346.295 where: short stacking energy: -130.569 Base-Backbone interact. energy: -0.296 local terms energy: -145.918596 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -480.728448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.728448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.596512 (E_RNA) where: Base-Base interactions energy: -344.708 where: short stacking energy: -131.678 Base-Backbone interact. energy: -0.002 local terms energy: -137.008154 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -42.475 Dist. restrs. and SS energy: 0.868 (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: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -462.037104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.037104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.351240 (E_RNA) where: Base-Base interactions energy: -328.914 where: short stacking energy: -131.270 Base-Backbone interact. energy: -0.018 local terms energy: -133.418734 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -544.689544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.689544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.925989 (E_RNA) where: Base-Base interactions energy: -386.849 where: short stacking energy: -148.353 Base-Backbone interact. energy: -0.423 local terms energy: -157.877555 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -534.682423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.682423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.304898 (E_RNA) where: Base-Base interactions energy: -377.426 where: short stacking energy: -145.649 Base-Backbone interact. energy: 0.514 local terms energy: -158.392634 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -530.828603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.828603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.020628 (E_RNA) where: Base-Base interactions energy: -378.962 where: short stacking energy: -144.452 Base-Backbone interact. energy: -0.043 local terms energy: -152.015794 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -45.944 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: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -511.378895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.378895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.666292 (E_RNA) where: Base-Base interactions energy: -366.121 where: short stacking energy: -143.696 Base-Backbone interact. energy: 1.954 local terms energy: -147.498912 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -511.378601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.378601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.033914 (E_RNA) where: Base-Base interactions energy: -366.006 where: short stacking energy: -140.025 Base-Backbone interact. energy: -0.007 local terms energy: -146.020733 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -44.622 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: 170 Temperature: 1.150000 Total energy: -505.241689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.241689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.532200 (E_RNA) where: Base-Base interactions energy: -362.810 where: short stacking energy: -143.132 Base-Backbone interact. energy: -0.043 local terms energy: -142.678426 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -492.391298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.391298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.493933 (E_RNA) where: Base-Base interactions energy: -351.510 where: short stacking energy: -133.539 Base-Backbone interact. energy: -0.025 local terms energy: -142.595827 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -504.289241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.289241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.984677 (E_RNA) where: Base-Base interactions energy: -358.028 where: short stacking energy: -142.982 Base-Backbone interact. energy: -0.080 local terms energy: -146.877447 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -46.852 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: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -461.926367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.926367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.609303 (E_RNA) where: Base-Base interactions energy: -342.537 where: short stacking energy: -126.290 Base-Backbone interact. energy: -0.008 local terms energy: -121.501897 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -42.645 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -457.216552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.216552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.266550 (E_RNA) where: Base-Base interactions energy: -337.617 where: short stacking energy: -132.484 Base-Backbone interact. energy: -0.006 local terms energy: -119.789271 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -551.228017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.228017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.452848 (E_RNA) where: Base-Base interactions energy: -387.361 where: short stacking energy: -145.251 Base-Backbone interact. energy: -0.296 local terms energy: -163.795794 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -536.254919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.254919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.500972 (E_RNA) where: Base-Base interactions energy: -383.761 where: short stacking energy: -148.110 Base-Backbone interact. energy: -0.005 local terms energy: -152.734963 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -535.344155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.344155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.486678 (E_RNA) where: Base-Base interactions energy: -384.516 where: short stacking energy: -151.431 Base-Backbone interact. energy: -0.001 local terms energy: -150.969859 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -50.095 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: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -512.040937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.040937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.383333 (E_RNA) where: Base-Base interactions energy: -364.048 where: short stacking energy: -136.230 Base-Backbone interact. energy: -0.086 local terms energy: -148.781791 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.342 (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: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -509.256586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.256586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.552391 (E_RNA) where: Base-Base interactions energy: -363.926 where: short stacking energy: -141.764 Base-Backbone interact. energy: -0.230 local terms energy: -145.396967 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -43.263 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: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -500.363902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.363902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.658891 (E_RNA) where: Base-Base interactions energy: -355.927 where: short stacking energy: -136.779 Base-Backbone interact. energy: -0.331 local terms energy: -144.400245 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -495.277521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.277521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.792163 (E_RNA) where: Base-Base interactions energy: -359.407 where: short stacking energy: -134.865 Base-Backbone interact. energy: -0.646 local terms energy: -135.739727 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -45.057 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: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -488.196403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.196403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.463071 (E_RNA) where: Base-Base interactions energy: -355.156 where: short stacking energy: -132.444 Base-Backbone interact. energy: -0.165 local terms energy: -133.141676 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -46.652 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: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -459.655815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.655815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.483930 (E_RNA) where: Base-Base interactions energy: -329.488 where: short stacking energy: -128.231 Base-Backbone interact. energy: -0.083 local terms energy: -133.912798 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -456.949442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.949442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.257837 (E_RNA) where: Base-Base interactions energy: -325.652 where: short stacking energy: -120.097 Base-Backbone interact. energy: -0.016 local terms energy: -131.590223 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -44.597 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: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -546.080243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.080243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.338446 (E_RNA) where: Base-Base interactions energy: -385.742 where: short stacking energy: -156.264 Base-Backbone interact. energy: -0.000 local terms energy: -160.595979 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -539.332662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.332662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.613109 (E_RNA) where: Base-Base interactions energy: -376.584 where: short stacking energy: -145.337 Base-Backbone interact. energy: -0.308 local terms energy: -162.720840 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -523.490266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.490266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.856812 (E_RNA) where: Base-Base interactions energy: -374.097 where: short stacking energy: -145.288 Base-Backbone interact. energy: -0.043 local terms energy: -149.716721 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -530.864801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.864801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.078935 (E_RNA) where: Base-Base interactions energy: -374.950 where: short stacking energy: -147.418 Base-Backbone interact. energy: -0.294 local terms energy: -155.834780 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -521.029087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.029087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.211124 (E_RNA) where: Base-Base interactions energy: -367.249 where: short stacking energy: -141.124 Base-Backbone interact. energy: -0.017 local terms energy: -154.945572 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -45.736 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: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -503.041960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.041960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.278655 (E_RNA) where: Base-Base interactions energy: -362.291 where: short stacking energy: -140.947 Base-Backbone interact. energy: -0.005 local terms energy: -140.983436 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -41.166 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: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -496.283799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.283799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.685326 (E_RNA) where: Base-Base interactions energy: -357.292 where: short stacking energy: -139.603 Base-Backbone interact. energy: -0.005 local terms energy: -139.388460 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -498.525749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.525749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.437400 (E_RNA) where: Base-Base interactions energy: -348.838 where: short stacking energy: -127.222 Base-Backbone interact. energy: -0.441 local terms energy: -150.159131 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -43.155 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: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -492.235240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.235240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.756607 (E_RNA) where: Base-Base interactions energy: -346.422 where: short stacking energy: -133.405 Base-Backbone interact. energy: -0.013 local terms energy: -146.321765 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -46.131 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: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -473.305582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.305582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.658952 (E_RNA) where: Base-Base interactions energy: -333.957 where: short stacking energy: -130.720 Base-Backbone interact. energy: -0.002 local terms energy: -139.700366 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -45.210 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: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -546.796485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.796485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.031702 (E_RNA) where: Base-Base interactions energy: -381.772 where: short stacking energy: -150.282 Base-Backbone interact. energy: -0.001 local terms energy: -165.259288 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -49.678 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: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -536.107827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.107827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.206567 (E_RNA) where: Base-Base interactions energy: -386.410 where: short stacking energy: -146.300 Base-Backbone interact. energy: -0.012 local terms energy: -150.163770 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -535.053435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.053435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.119865 (E_RNA) where: Base-Base interactions energy: -376.765 where: short stacking energy: -149.973 Base-Backbone interact. energy: -0.059 local terms energy: -158.296258 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -539.073540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.073540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.374402 (E_RNA) where: Base-Base interactions energy: -371.090 where: short stacking energy: -146.828 Base-Backbone interact. energy: -0.013 local terms energy: -168.271412 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -516.948399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.948399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.250527 (E_RNA) where: Base-Base interactions energy: -370.097 where: short stacking energy: -145.330 Base-Backbone interact. energy: -0.047 local terms energy: -147.107170 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -501.470296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.470296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.253047 (E_RNA) where: Base-Base interactions energy: -350.937 where: short stacking energy: -141.218 Base-Backbone interact. energy: -0.156 local terms energy: -151.159308 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -494.943055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.943055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.300390 (E_RNA) where: Base-Base interactions energy: -349.897 where: short stacking energy: -130.952 Base-Backbone interact. energy: -0.165 local terms energy: -145.860553 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -490.375025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.375025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.772499 (E_RNA) where: Base-Base interactions energy: -353.341 where: short stacking energy: -133.202 Base-Backbone interact. energy: -0.175 local terms energy: -137.362220 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -484.608733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.608733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.780075 (E_RNA) where: Base-Base interactions energy: -339.042 where: short stacking energy: -125.388 Base-Backbone interact. energy: -0.005 local terms energy: -146.784102 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -471.595742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.595742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.740548 (E_RNA) where: Base-Base interactions energy: -342.736 where: short stacking energy: -130.160 Base-Backbone interact. energy: -0.081 local terms energy: -128.924506 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -43.357 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: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -541.569570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.569570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.144464 (E_RNA) where: Base-Base interactions energy: -382.721 where: short stacking energy: -148.188 Base-Backbone interact. energy: 0.446 local terms energy: -159.990651 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.575 (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: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -535.099590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.099590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.430849 (E_RNA) where: Base-Base interactions energy: -384.535 where: short stacking energy: -151.415 Base-Backbone interact. energy: -0.001 local terms energy: -152.032840 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -533.524731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.524731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.792840 (E_RNA) where: Base-Base interactions energy: -370.914 where: short stacking energy: -147.142 Base-Backbone interact. energy: -0.001 local terms energy: -162.877956 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -527.323699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.323699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.834423 (E_RNA) where: Base-Base interactions energy: -368.536 where: short stacking energy: -147.088 Base-Backbone interact. energy: -0.001 local terms energy: -159.767431 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -502.666027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.666027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.852027 (E_RNA) where: Base-Base interactions energy: -356.128 where: short stacking energy: -133.520 Base-Backbone interact. energy: -0.001 local terms energy: -147.666803 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -501.976070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.976070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.613335 (E_RNA) where: Base-Base interactions energy: -354.323 where: short stacking energy: -134.775 Base-Backbone interact. energy: -0.009 local terms energy: -148.280556 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -44.288 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: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -488.036674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.036674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.339939 (E_RNA) where: Base-Base interactions energy: -347.972 where: short stacking energy: -129.599 Base-Backbone interact. energy: -0.100 local terms energy: -141.268381 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -494.058845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.058845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.835524 (E_RNA) where: Base-Base interactions energy: -353.423 where: short stacking energy: -134.444 Base-Backbone interact. energy: 3.133 local terms energy: -147.029160 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.484 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -487.803252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.803252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.507704 (E_RNA) where: Base-Base interactions energy: -352.976 where: short stacking energy: -134.819 Base-Backbone interact. energy: -0.577 local terms energy: -134.954505 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -463.750912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.750912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.230829 (E_RNA) where: Base-Base interactions energy: -336.479 where: short stacking energy: -125.483 Base-Backbone interact. energy: -0.011 local terms energy: -127.740742 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -534.018263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.018263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.184395 (E_RNA) where: Base-Base interactions energy: -379.677 where: short stacking energy: -143.621 Base-Backbone interact. energy: -0.063 local terms energy: -154.843455 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -538.747036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.747036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.848182 (E_RNA) where: Base-Base interactions energy: -376.183 where: short stacking energy: -147.684 Base-Backbone interact. energy: -0.001 local terms energy: -162.988737 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -534.973807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.973807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.355438 (E_RNA) where: Base-Base interactions energy: -375.669 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.001 local terms energy: -159.685402 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -534.952806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.952806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.253896 (E_RNA) where: Base-Base interactions energy: -379.955 where: short stacking energy: -149.664 Base-Backbone interact. energy: -0.001 local terms energy: -155.298492 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -511.912361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.912361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.225043 (E_RNA) where: Base-Base interactions energy: -370.938 where: short stacking energy: -146.113 Base-Backbone interact. energy: -0.025 local terms energy: -141.877776 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -493.135839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.135839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.245714 (E_RNA) where: Base-Base interactions energy: -349.169 where: short stacking energy: -131.333 Base-Backbone interact. energy: -0.002 local terms energy: -145.428442 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -498.252875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.252875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.495880 (E_RNA) where: Base-Base interactions energy: -359.632 where: short stacking energy: -136.639 Base-Backbone interact. energy: -0.312 local terms energy: -138.551056 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -489.210587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.210587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.861419 (E_RNA) where: Base-Base interactions energy: -358.224 where: short stacking energy: -139.382 Base-Backbone interact. energy: -0.006 local terms energy: -132.016688 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -473.407830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.407830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.776232 (E_RNA) where: Base-Base interactions energy: -342.504 where: short stacking energy: -127.274 Base-Backbone interact. energy: -0.072 local terms energy: -133.177314 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -43.570 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -415.587726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.587726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.334194 (E_RNA) where: Base-Base interactions energy: -298.216 where: short stacking energy: -113.593 Base-Backbone interact. energy: -0.085 local terms energy: -121.033202 where: bonds (distance) C4'-P energy: -11.919 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -546.028505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.028505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.596042 (E_RNA) where: Base-Base interactions energy: -381.639 where: short stacking energy: -157.980 Base-Backbone interact. energy: -0.001 local terms energy: -164.955667 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -48.859 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: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -524.847279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.847279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.089710 (E_RNA) where: Base-Base interactions energy: -383.874 where: short stacking energy: -153.376 Base-Backbone interact. energy: -0.036 local terms energy: -142.449245 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -532.762623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.762623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.363218 (E_RNA) where: Base-Base interactions energy: -376.498 where: short stacking energy: -149.497 Base-Backbone interact. energy: -0.011 local terms energy: -156.856256 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -529.791440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.791440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.179468 (E_RNA) where: Base-Base interactions energy: -367.714 where: short stacking energy: -146.788 Base-Backbone interact. energy: -0.090 local terms energy: -162.376254 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -520.120832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.120832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.387296 (E_RNA) where: Base-Base interactions energy: -369.624 where: short stacking energy: -138.502 Base-Backbone interact. energy: -0.074 local terms energy: -150.689246 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -44.763 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: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -512.309891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.309891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.701821 (E_RNA) where: Base-Base interactions energy: -371.956 where: short stacking energy: -147.978 Base-Backbone interact. energy: -0.299 local terms energy: -140.896431 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -498.339110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.339110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.090913 (E_RNA) where: Base-Base interactions energy: -356.058 where: short stacking energy: -142.837 Base-Backbone interact. energy: -0.201 local terms energy: -142.831789 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -480.796368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.796368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.228279 (E_RNA) where: Base-Base interactions energy: -341.977 where: short stacking energy: -128.385 Base-Backbone interact. energy: -0.282 local terms energy: -139.172525 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -490.985811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.985811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.163272 (E_RNA) where: Base-Base interactions energy: -356.311 where: short stacking energy: -131.576 Base-Backbone interact. energy: -0.130 local terms energy: -135.098486 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -422.654096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.654096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.474003 (E_RNA) where: Base-Base interactions energy: -314.361 where: short stacking energy: -112.386 Base-Backbone interact. energy: -0.011 local terms energy: -109.102619 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -36.056 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: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -552.019378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.019378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.300043 (E_RNA) where: Base-Base interactions energy: -392.495 where: short stacking energy: -150.740 Base-Backbone interact. energy: -0.001 local terms energy: -161.165302 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -537.693122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.693122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.958705 (E_RNA) where: Base-Base interactions energy: -375.984 where: short stacking energy: -148.274 Base-Backbone interact. energy: -0.002 local terms energy: -161.972707 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -48.132 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: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -532.096207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.096207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.235513 (E_RNA) where: Base-Base interactions energy: -374.784 where: short stacking energy: -154.069 Base-Backbone interact. energy: -0.005 local terms energy: -158.415816 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -528.251857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.251857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.269448 (E_RNA) where: Base-Base interactions energy: -378.657 where: short stacking energy: -143.874 Base-Backbone interact. energy: -0.045 local terms energy: -149.566654 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -46.726 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: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -510.925926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.925926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.474366 (E_RNA) where: Base-Base interactions energy: -358.250 where: short stacking energy: -138.868 Base-Backbone interact. energy: -0.088 local terms energy: -153.135962 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -511.726073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.726073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.961784 (E_RNA) where: Base-Base interactions energy: -357.976 where: short stacking energy: -135.518 Base-Backbone interact. energy: 0.751 local terms energy: -154.736868 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -493.927327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.927327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.165499 (E_RNA) where: Base-Base interactions energy: -354.173 where: short stacking energy: -133.306 Base-Backbone interact. energy: -0.319 local terms energy: -140.589741 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -488.479204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.479204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.245631 (E_RNA) where: Base-Base interactions energy: -349.351 where: short stacking energy: -131.680 Base-Backbone interact. energy: -0.577 local terms energy: -139.621866 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -45.245 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -480.327576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.327576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.849615 (E_RNA) where: Base-Base interactions energy: -334.552 where: short stacking energy: -120.220 Base-Backbone interact. energy: -0.206 local terms energy: -146.091759 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -460.603451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.603451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.150785 (E_RNA) where: Base-Base interactions energy: -334.675 where: short stacking energy: -124.385 Base-Backbone interact. energy: -0.046 local terms energy: -126.429874 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -546.282931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.282931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.659894 (E_RNA) where: Base-Base interactions energy: -382.716 where: short stacking energy: -152.395 Base-Backbone interact. energy: -0.001 local terms energy: -165.174678 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -535.102211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.102211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.250047 (E_RNA) where: Base-Base interactions energy: -372.644 where: short stacking energy: -142.817 Base-Backbone interact. energy: -0.007 local terms energy: -162.598612 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -530.531117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.531117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.873147 (E_RNA) where: Base-Base interactions energy: -377.155 where: short stacking energy: -145.605 Base-Backbone interact. energy: -0.228 local terms energy: -153.616368 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -518.745749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.745749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.111282 (E_RNA) where: Base-Base interactions energy: -366.815 where: short stacking energy: -134.254 Base-Backbone interact. energy: -0.079 local terms energy: -154.434003 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.217 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -523.269122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.269122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.868236 (E_RNA) where: Base-Base interactions energy: -371.985 where: short stacking energy: -143.950 Base-Backbone interact. energy: -0.049 local terms energy: -151.946628 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -513.497836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.497836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.742712 (E_RNA) where: Base-Base interactions energy: -360.885 where: short stacking energy: -138.335 Base-Backbone interact. energy: -0.001 local terms energy: -152.856126 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -485.265120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.265120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.413482 (E_RNA) where: Base-Base interactions energy: -351.823 where: short stacking energy: -133.047 Base-Backbone interact. energy: -0.018 local terms energy: -134.152311 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -43.768 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -494.669048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.669048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.220196 (E_RNA) where: Base-Base interactions energy: -357.132 where: short stacking energy: -135.790 Base-Backbone interact. energy: -0.464 local terms energy: -140.535613 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.911 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -492.402480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.402480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.042495 (E_RNA) where: Base-Base interactions energy: -352.813 where: short stacking energy: -133.446 Base-Backbone interact. energy: -0.323 local terms energy: -139.906915 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -44.881 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: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -465.291272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.291272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.910973 (E_RNA) where: Base-Base interactions energy: -342.064 where: short stacking energy: -131.442 Base-Backbone interact. energy: -0.002 local terms energy: -123.845454 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -550.978583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.978583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.383158 (E_RNA) where: Base-Base interactions energy: -386.555 where: short stacking energy: -153.735 Base-Backbone interact. energy: -0.013 local terms energy: -164.814534 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -539.642276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.642276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.891021 (E_RNA) where: Base-Base interactions energy: -376.032 where: short stacking energy: -147.901 Base-Backbone interact. energy: -0.009 local terms energy: -164.262245 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -537.717082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.717082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.134312 (E_RNA) where: Base-Base interactions energy: -377.270 where: short stacking energy: -145.560 Base-Backbone interact. energy: -0.632 local terms energy: -160.371087 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -523.817623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.817623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.975203 (E_RNA) where: Base-Base interactions energy: -377.005 where: short stacking energy: -149.249 Base-Backbone interact. energy: -0.025 local terms energy: -146.945113 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -45.119 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: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -522.209416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.209416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.409746 (E_RNA) where: Base-Base interactions energy: -367.852 where: short stacking energy: -142.097 Base-Backbone interact. energy: -0.005 local terms energy: -155.010526 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -496.234622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.234622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.469518 (E_RNA) where: Base-Base interactions energy: -361.398 where: short stacking energy: -132.333 Base-Backbone interact. energy: -0.253 local terms energy: -134.818139 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -44.751 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: 179 Temperature: 1.200000 Total energy: -497.226534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.226534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.647954 (E_RNA) where: Base-Base interactions energy: -357.822 where: short stacking energy: -144.109 Base-Backbone interact. energy: -0.034 local terms energy: -139.791270 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -497.268530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.268530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.705525 (E_RNA) where: Base-Base interactions energy: -356.427 where: short stacking energy: -134.275 Base-Backbone interact. energy: -0.635 local terms energy: -140.643433 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -43.307 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: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -489.832570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.832570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.559626 (E_RNA) where: Base-Base interactions energy: -358.956 where: short stacking energy: -135.996 Base-Backbone interact. energy: -0.577 local terms energy: -131.026066 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -48.444 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: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -471.487965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.487965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.030674 (E_RNA) where: Base-Base interactions energy: -331.934 where: short stacking energy: -121.234 Base-Backbone interact. energy: -0.129 local terms energy: -139.967081 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -552.189780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.189780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.436177 (E_RNA) where: Base-Base interactions energy: -380.323 where: short stacking energy: -148.966 Base-Backbone interact. energy: -0.002 local terms energy: -172.111878 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -52.064 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: 180 Temperature: 0.950000 Total energy: -538.428203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.428203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.648923 (E_RNA) where: Base-Base interactions energy: -382.953 where: short stacking energy: -148.078 Base-Backbone interact. energy: -0.290 local terms energy: -156.071090 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -534.214558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.214558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.326875 (E_RNA) where: Base-Base interactions energy: -378.291 where: short stacking energy: -147.766 Base-Backbone interact. energy: -0.198 local terms energy: -156.565474 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -530.796070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.796070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.958778 (E_RNA) where: Base-Base interactions energy: -375.255 where: short stacking energy: -148.320 Base-Backbone interact. energy: -0.015 local terms energy: -155.688965 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -509.813437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.813437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.077737 (E_RNA) where: Base-Base interactions energy: -367.378 where: short stacking energy: -140.051 Base-Backbone interact. energy: -0.063 local terms energy: -143.723640 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -515.835526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.835526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.021273 (E_RNA) where: Base-Base interactions energy: -359.854 where: short stacking energy: -140.834 Base-Backbone interact. energy: -0.003 local terms energy: -157.934309 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -502.392153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.392153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.726045 (E_RNA) where: Base-Base interactions energy: -361.984 where: short stacking energy: -141.639 Base-Backbone interact. energy: -0.164 local terms energy: -141.224477 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -485.484230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.484230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.870921 (E_RNA) where: Base-Base interactions energy: -356.193 where: short stacking energy: -141.023 Base-Backbone interact. energy: -0.648 local terms energy: -129.029975 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -43.700 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -475.904867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.904867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.813339 (E_RNA) where: Base-Base interactions energy: -339.199 where: short stacking energy: -131.722 Base-Backbone interact. energy: -0.093 local terms energy: -137.521273 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -447.092918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.092918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.778663 (E_RNA) where: Base-Base interactions energy: -311.849 where: short stacking energy: -116.103 Base-Backbone interact. energy: -0.005 local terms energy: -135.924180 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -42.723 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -552.816556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.816556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.981371 (E_RNA) where: Base-Base interactions energy: -379.484 where: short stacking energy: -150.716 Base-Backbone interact. energy: -0.012 local terms energy: -173.486153 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -547.077304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.077304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.178776 (E_RNA) where: Base-Base interactions energy: -382.720 where: short stacking energy: -151.296 Base-Backbone interact. energy: -0.001 local terms energy: -164.457343 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -48.549 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: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -539.852781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.852781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.036839 (E_RNA) where: Base-Base interactions energy: -374.781 where: short stacking energy: -148.753 Base-Backbone interact. energy: -0.252 local terms energy: -165.003166 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -531.419850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.419850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.890980 (E_RNA) where: Base-Base interactions energy: -373.540 where: short stacking energy: -148.425 Base-Backbone interact. energy: -0.041 local terms energy: -158.310680 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -514.881196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.881196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.280009 (E_RNA) where: Base-Base interactions energy: -371.364 where: short stacking energy: -144.820 Base-Backbone interact. energy: -0.164 local terms energy: -144.783279 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -509.464999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.464999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.022507 (E_RNA) where: Base-Base interactions energy: -361.670 where: short stacking energy: -135.475 Base-Backbone interact. energy: -0.030 local terms energy: -148.321619 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -503.435076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.435076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.723541 (E_RNA) where: Base-Base interactions energy: -361.406 where: short stacking energy: -140.074 Base-Backbone interact. energy: 0.014 local terms energy: -142.474747 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -482.894285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.894285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.484075 (E_RNA) where: Base-Base interactions energy: -340.858 where: short stacking energy: -127.746 Base-Backbone interact. energy: 0.550 local terms energy: -143.176140 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -45.134 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: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -499.610735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.610735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.210983 (E_RNA) where: Base-Base interactions energy: -359.246 where: short stacking energy: -136.017 Base-Backbone interact. energy: -0.002 local terms energy: -141.292130 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -457.509818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.509818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.930837 (E_RNA) where: Base-Base interactions energy: -327.449 where: short stacking energy: -126.730 Base-Backbone interact. energy: -0.626 local terms energy: -130.855923 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -537.550010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.550010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.790184 (E_RNA) where: Base-Base interactions energy: -379.558 where: short stacking energy: -148.007 Base-Backbone interact. energy: -0.003 local terms energy: -158.229380 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -48.783 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: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -544.161431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.161431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.295978 (E_RNA) where: Base-Base interactions energy: -387.589 where: short stacking energy: -150.617 Base-Backbone interact. energy: -0.001 local terms energy: -156.706861 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -539.034803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.034803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.365501 (E_RNA) where: Base-Base interactions energy: -388.632 where: short stacking energy: -155.197 Base-Backbone interact. energy: 0.323 local terms energy: -152.453446 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -524.026821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.026821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.116673 (E_RNA) where: Base-Base interactions energy: -379.046 where: short stacking energy: -147.711 Base-Backbone interact. energy: -0.017 local terms energy: -148.104227 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.051 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -504.985049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.985049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.314784 (E_RNA) where: Base-Base interactions energy: -362.426 where: short stacking energy: -137.364 Base-Backbone interact. energy: -0.289 local terms energy: -143.212300 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -508.186540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.186540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.859559 (E_RNA) where: Base-Base interactions energy: -369.198 where: short stacking energy: -149.702 Base-Backbone interact. energy: -0.000 local terms energy: -140.305717 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -512.417956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.417956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.915649 (E_RNA) where: Base-Base interactions energy: -358.739 where: short stacking energy: -137.337 Base-Backbone interact. energy: -0.017 local terms energy: -154.159633 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -43.533 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: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -484.992672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.992672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.428976 (E_RNA) where: Base-Base interactions energy: -339.616 where: short stacking energy: -125.818 Base-Backbone interact. energy: -0.254 local terms energy: -145.559703 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -44.509 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: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -484.162200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.162200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.759676 (E_RNA) where: Base-Base interactions energy: -349.859 where: short stacking energy: -133.749 Base-Backbone interact. energy: -0.001 local terms energy: -134.908432 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -435.585269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.585269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.051528 (E_RNA) where: Base-Base interactions energy: -308.092 where: short stacking energy: -113.940 Base-Backbone interact. energy: -0.041 local terms energy: -127.918448 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -33.869 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -549.885801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.885801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.077343 (E_RNA) where: Base-Base interactions energy: -383.027 where: short stacking energy: -150.384 Base-Backbone interact. energy: 0.805 local terms energy: -167.855594 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -48.632 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: 183 Temperature: 0.950000 Total energy: -548.112138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.112138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.245591 (E_RNA) where: Base-Base interactions energy: -385.461 where: short stacking energy: -154.387 Base-Backbone interact. energy: -0.050 local terms energy: -162.734603 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -47.471 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: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -529.397089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.397089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.462874 (E_RNA) where: Base-Base interactions energy: -377.125 where: short stacking energy: -149.747 Base-Backbone interact. energy: -0.041 local terms energy: -152.380618 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -46.007 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -540.541787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.541787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.843564 (E_RNA) where: Base-Base interactions energy: -374.544 where: short stacking energy: -148.649 Base-Backbone interact. energy: -0.001 local terms energy: -166.297755 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -517.521801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.521801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.401341 (E_RNA) where: Base-Base interactions energy: -363.363 where: short stacking energy: -137.955 Base-Backbone interact. energy: -0.086 local terms energy: -154.952321 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -508.394133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.394133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.727557 (E_RNA) where: Base-Base interactions energy: -362.101 where: short stacking energy: -141.097 Base-Backbone interact. energy: -0.042 local terms energy: -147.275816 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -504.560873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.560873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.123364 (E_RNA) where: Base-Base interactions energy: -359.157 where: short stacking energy: -138.975 Base-Backbone interact. energy: -0.015 local terms energy: -146.168028 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -43.990 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -491.525490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.525490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.199342 (E_RNA) where: Base-Base interactions energy: -349.418 where: short stacking energy: -134.847 Base-Backbone interact. energy: -0.007 local terms energy: -143.291745 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -477.964114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.964114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.457887 (E_RNA) where: Base-Base interactions energy: -334.170 where: short stacking energy: -133.889 Base-Backbone interact. energy: -0.127 local terms energy: -144.161015 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -474.448984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.448984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.868226 (E_RNA) where: Base-Base interactions energy: -339.852 where: short stacking energy: -133.376 Base-Backbone interact. energy: -0.001 local terms energy: -135.015306 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -42.157 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: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -549.183624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.183624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.440313 (E_RNA) where: Base-Base interactions energy: -387.968 where: short stacking energy: -154.358 Base-Backbone interact. energy: 0.696 local terms energy: -162.167935 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -48.057 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: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -543.965647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.965647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.345865 (E_RNA) where: Base-Base interactions energy: -386.144 where: short stacking energy: -151.972 Base-Backbone interact. energy: -0.004 local terms energy: -158.198033 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -51.816 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: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -527.623010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.623010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.972970 (E_RNA) where: Base-Base interactions energy: -359.813 where: short stacking energy: -143.626 Base-Backbone interact. energy: -0.009 local terms energy: -169.151420 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -524.975250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.975250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.336983 (E_RNA) where: Base-Base interactions energy: -373.818 where: short stacking energy: -142.945 Base-Backbone interact. energy: -0.001 local terms energy: -151.517837 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -47.154 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: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -524.164273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.164273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.567159 (E_RNA) where: Base-Base interactions energy: -370.864 where: short stacking energy: -146.665 Base-Backbone interact. energy: 0.233 local terms energy: -153.936340 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -515.906125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.906125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.129162 (E_RNA) where: Base-Base interactions energy: -375.937 where: short stacking energy: -146.763 Base-Backbone interact. energy: -0.006 local terms energy: -140.185791 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -47.808 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: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -494.795646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.795646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.204796 (E_RNA) where: Base-Base interactions energy: -343.744 where: short stacking energy: -131.086 Base-Backbone interact. energy: -0.015 local terms energy: -152.456309 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -485.412038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.412038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.683296 (E_RNA) where: Base-Base interactions energy: -351.073 where: short stacking energy: -130.552 Base-Backbone interact. energy: -0.144 local terms energy: -134.466250 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -471.667387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.667387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.561321 (E_RNA) where: Base-Base interactions energy: -347.045 where: short stacking energy: -140.377 Base-Backbone interact. energy: -0.010 local terms energy: -125.506905 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -465.894249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.894249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.681640 (E_RNA) where: Base-Base interactions energy: -331.150 where: short stacking energy: -126.620 Base-Backbone interact. energy: -0.054 local terms energy: -135.477663 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -45.232 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: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -548.169831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.169831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.342279 (E_RNA) where: Base-Base interactions energy: -382.338 where: short stacking energy: -148.537 Base-Backbone interact. energy: -0.006 local terms energy: -165.998840 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -49.059 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: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -542.751337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.751337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.958484 (E_RNA) where: Base-Base interactions energy: -386.368 where: short stacking energy: -148.693 Base-Backbone interact. energy: -0.580 local terms energy: -156.010154 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -531.194236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.194236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.680967 (E_RNA) where: Base-Base interactions energy: -380.305 where: short stacking energy: -150.341 Base-Backbone interact. energy: -0.219 local terms energy: -151.157462 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -531.300214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.300214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.694898 (E_RNA) where: Base-Base interactions energy: -372.368 where: short stacking energy: -144.773 Base-Backbone interact. energy: -0.006 local terms energy: -159.320996 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -515.904284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.904284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.115967 (E_RNA) where: Base-Base interactions energy: -368.120 where: short stacking energy: -138.853 Base-Backbone interact. energy: -0.158 local terms energy: -147.837963 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -42.449 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: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -499.497207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.497207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.717408 (E_RNA) where: Base-Base interactions energy: -368.551 where: short stacking energy: -136.447 Base-Backbone interact. energy: 0.042 local terms energy: -132.103408 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -504.446250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.446250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.764433 (E_RNA) where: Base-Base interactions energy: -361.424 where: short stacking energy: -137.660 Base-Backbone interact. energy: -0.001 local terms energy: -144.012691 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -480.938196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.938196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.520609 (E_RNA) where: Base-Base interactions energy: -346.907 where: short stacking energy: -137.136 Base-Backbone interact. energy: -0.011 local terms energy: -134.603063 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -42.885 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: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -478.662342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.662342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.630142 (E_RNA) where: Base-Base interactions energy: -347.366 where: short stacking energy: -135.908 Base-Backbone interact. energy: -0.260 local terms energy: -132.004735 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -43.244 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -461.565833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.565833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.008648 (E_RNA) where: Base-Base interactions energy: -341.976 where: short stacking energy: -137.923 Base-Backbone interact. energy: -0.074 local terms energy: -119.958635 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -45.025 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -548.652620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.652620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.794566 (E_RNA) where: Base-Base interactions energy: -386.761 where: short stacking energy: -155.430 Base-Backbone interact. energy: -0.014 local terms energy: -162.019721 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -525.497826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.497826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.620431 (E_RNA) where: Base-Base interactions energy: -375.791 where: short stacking energy: -146.492 Base-Backbone interact. energy: -0.126 local terms energy: -149.703206 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -524.099190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.099190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.370038 (E_RNA) where: Base-Base interactions energy: -375.069 where: short stacking energy: -151.604 Base-Backbone interact. energy: -0.007 local terms energy: -149.293838 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -48.377 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: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -535.711874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.711874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.949569 (E_RNA) where: Base-Base interactions energy: -372.202 where: short stacking energy: -139.013 Base-Backbone interact. energy: -0.003 local terms energy: -163.744462 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -49.106 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: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -514.608169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.608169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.751004 (E_RNA) where: Base-Base interactions energy: -370.005 where: short stacking energy: -147.139 Base-Backbone interact. energy: -0.088 local terms energy: -144.765568 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -513.557133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.557133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.611419 (E_RNA) where: Base-Base interactions energy: -372.235 where: short stacking energy: -142.747 Base-Backbone interact. energy: -0.085 local terms energy: -142.461317 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -506.832836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.832836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.326459 (E_RNA) where: Base-Base interactions energy: -354.836 where: short stacking energy: -139.495 Base-Backbone interact. energy: -0.005 local terms energy: -152.485761 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -493.991904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.991904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.031298 (E_RNA) where: Base-Base interactions energy: -354.948 where: short stacking energy: -132.311 Base-Backbone interact. energy: -0.152 local terms energy: -138.931269 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -44.411 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: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -467.606704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.606704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.412580 (E_RNA) where: Base-Base interactions energy: -349.424 where: short stacking energy: -130.285 Base-Backbone interact. energy: -0.335 local terms energy: -118.653957 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -477.383675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.383675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.731891 (E_RNA) where: Base-Base interactions energy: -339.756 where: short stacking energy: -129.616 Base-Backbone interact. energy: -0.046 local terms energy: -137.929868 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -46.821 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: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -552.844412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.844412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.586196 (E_RNA) where: Base-Base interactions energy: -386.901 where: short stacking energy: -148.238 Base-Backbone interact. energy: -0.123 local terms energy: -166.561566 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -52.317 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: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -535.215612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.215612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.715909 (E_RNA) where: Base-Base interactions energy: -381.392 where: short stacking energy: -149.367 Base-Backbone interact. energy: -0.001 local terms energy: -154.322601 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -528.191650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.191650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.422452 (E_RNA) where: Base-Base interactions energy: -383.426 where: short stacking energy: -151.550 Base-Backbone interact. energy: -0.001 local terms energy: -144.994801 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -534.077894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.077894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.266908 (E_RNA) where: Base-Base interactions energy: -375.786 where: short stacking energy: -147.567 Base-Backbone interact. energy: -0.118 local terms energy: -158.362370 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -520.583785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.583785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.665886 (E_RNA) where: Base-Base interactions energy: -366.219 where: short stacking energy: -146.096 Base-Backbone interact. energy: -0.199 local terms energy: -156.570938 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -504.160031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.160031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.628462 (E_RNA) where: Base-Base interactions energy: -361.788 where: short stacking energy: -138.690 Base-Backbone interact. energy: -0.634 local terms energy: -142.206392 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -43.782 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: 187 Temperature: 1.200000 Total energy: -501.513132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.513132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.718679 (E_RNA) where: Base-Base interactions energy: -351.884 where: short stacking energy: -141.140 Base-Backbone interact. energy: -0.168 local terms energy: -152.525325 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.858 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -475.799500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.799500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.147868 (E_RNA) where: Base-Base interactions energy: -356.297 where: short stacking energy: -137.900 Base-Backbone interact. energy: -0.028 local terms energy: -119.823653 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -480.073053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.073053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.494816 (E_RNA) where: Base-Base interactions energy: -333.341 where: short stacking energy: -125.090 Base-Backbone interact. energy: -0.018 local terms energy: -147.135813 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -44.355 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: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -467.062439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.062439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.505524 (E_RNA) where: Base-Base interactions energy: -352.700 where: short stacking energy: -132.660 Base-Backbone interact. energy: -0.043 local terms energy: -114.762230 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -540.481369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.481369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.167326 (E_RNA) where: Base-Base interactions energy: -385.634 where: short stacking energy: -152.263 Base-Backbone interact. energy: -0.006 local terms energy: -155.528040 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -50.257 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: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -532.877052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.877052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.161575 (E_RNA) where: Base-Base interactions energy: -381.312 where: short stacking energy: -148.362 Base-Backbone interact. energy: -0.002 local terms energy: -152.343584 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -520.158081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.158081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.476706 (E_RNA) where: Base-Base interactions energy: -374.855 where: short stacking energy: -149.526 Base-Backbone interact. energy: -0.058 local terms energy: -145.563583 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -529.696590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.696590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.825225 (E_RNA) where: Base-Base interactions energy: -380.257 where: short stacking energy: -148.287 Base-Backbone interact. energy: -0.001 local terms energy: -149.567300 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -507.644245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.644245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.931111 (E_RNA) where: Base-Base interactions energy: -365.696 where: short stacking energy: -141.715 Base-Backbone interact. energy: -0.050 local terms energy: -142.184559 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -514.535254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.535254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.774475 (E_RNA) where: Base-Base interactions energy: -366.078 where: short stacking energy: -141.843 Base-Backbone interact. energy: -0.022 local terms energy: -151.672236 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.998 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -493.679322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.679322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.598093 (E_RNA) where: Base-Base interactions energy: -362.599 where: short stacking energy: -135.643 Base-Backbone interact. energy: -0.085 local terms energy: -131.914684 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -466.899109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.899109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.242102 (E_RNA) where: Base-Base interactions energy: -343.054 where: short stacking energy: -134.738 Base-Backbone interact. energy: -0.150 local terms energy: -124.037553 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -496.555793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.555793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.133299 (E_RNA) where: Base-Base interactions energy: -353.716 where: short stacking energy: -134.500 Base-Backbone interact. energy: -0.003 local terms energy: -143.414020 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -42.226 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -475.016359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.016359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.621566 (E_RNA) where: Base-Base interactions energy: -334.217 where: short stacking energy: -128.013 Base-Backbone interact. energy: -0.002 local terms energy: -141.403253 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -546.565614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.565614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.835388 (E_RNA) where: Base-Base interactions energy: -389.792 where: short stacking energy: -154.379 Base-Backbone interact. energy: -0.041 local terms energy: -157.002472 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -545.202940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.202940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.323311 (E_RNA) where: Base-Base interactions energy: -389.417 where: short stacking energy: -154.378 Base-Backbone interact. energy: -0.011 local terms energy: -155.895865 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -522.331765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.331765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.617940 (E_RNA) where: Base-Base interactions energy: -373.694 where: short stacking energy: -144.814 Base-Backbone interact. energy: -0.163 local terms energy: -148.964457 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -534.044582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.044582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.619120 (E_RNA) where: Base-Base interactions energy: -378.883 where: short stacking energy: -150.323 Base-Backbone interact. energy: -0.001 local terms energy: -155.734651 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -48.258 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: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -529.525488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.525488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.914079 (E_RNA) where: Base-Base interactions energy: -384.872 where: short stacking energy: -150.703 Base-Backbone interact. energy: -0.001 local terms energy: -145.040774 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -498.042984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.042984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.203065 (E_RNA) where: Base-Base interactions energy: -354.888 where: short stacking energy: -137.248 Base-Backbone interact. energy: -0.077 local terms energy: -143.237953 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -46.466 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: 189 Temperature: 1.200000 Total energy: -502.754080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.754080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.922720 (E_RNA) where: Base-Base interactions energy: -357.138 where: short stacking energy: -137.155 Base-Backbone interact. energy: -0.136 local terms energy: -145.648502 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -508.298485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.298485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.838173 (E_RNA) where: Base-Base interactions energy: -360.118 where: short stacking energy: -139.094 Base-Backbone interact. energy: -0.007 local terms energy: -148.713105 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -479.380261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.380261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.664621 (E_RNA) where: Base-Base interactions energy: -348.443 where: short stacking energy: -134.298 Base-Backbone interact. energy: 3.232 local terms energy: -134.453058 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -479.281583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.281583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.381400 (E_RNA) where: Base-Base interactions energy: -345.083 where: short stacking energy: -125.855 Base-Backbone interact. energy: 0.916 local terms energy: -135.214285 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -43.979 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: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -557.375915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.375915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.597088 (E_RNA) where: Base-Base interactions energy: -394.323 where: short stacking energy: -156.850 Base-Backbone interact. energy: -0.002 local terms energy: -163.272245 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -542.490919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.490919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.598910 (E_RNA) where: Base-Base interactions energy: -385.970 where: short stacking energy: -151.131 Base-Backbone interact. energy: -0.002 local terms energy: -156.626139 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -535.646619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.646619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.032046 (E_RNA) where: Base-Base interactions energy: -380.081 where: short stacking energy: -152.361 Base-Backbone interact. energy: -0.090 local terms energy: -155.860715 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -50.298 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: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -517.754927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.754927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.367191 (E_RNA) where: Base-Base interactions energy: -371.295 where: short stacking energy: -139.678 Base-Backbone interact. energy: -0.042 local terms energy: -147.030111 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -47.208 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: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -520.297055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.297055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.686793 (E_RNA) where: Base-Base interactions energy: -371.412 where: short stacking energy: -149.726 Base-Backbone interact. energy: -0.001 local terms energy: -149.273040 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -505.817298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.817298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.646993 (E_RNA) where: Base-Base interactions energy: -360.732 where: short stacking energy: -143.199 Base-Backbone interact. energy: -0.001 local terms energy: -145.914525 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -45.941 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: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -507.022884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.022884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.559128 (E_RNA) where: Base-Base interactions energy: -361.750 where: short stacking energy: -139.003 Base-Backbone interact. energy: -0.077 local terms energy: -146.354058 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -494.433622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.433622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.101913 (E_RNA) where: Base-Base interactions energy: -355.772 where: short stacking energy: -137.397 Base-Backbone interact. energy: -0.344 local terms energy: -139.378845 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -481.814863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.814863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.246968 (E_RNA) where: Base-Base interactions energy: -346.069 where: short stacking energy: -128.800 Base-Backbone interact. energy: -0.085 local terms energy: -136.410030 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -466.661627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.661627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.041492 (E_RNA) where: Base-Base interactions energy: -330.492 where: short stacking energy: -124.665 Base-Backbone interact. energy: -0.040 local terms energy: -136.509196 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -549.056709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.056709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.117205 (E_RNA) where: Base-Base interactions energy: -387.832 where: short stacking energy: -152.952 Base-Backbone interact. energy: -0.100 local terms energy: -161.185479 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -549.402703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.402703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.664800 (E_RNA) where: Base-Base interactions energy: -379.617 where: short stacking energy: -151.974 Base-Backbone interact. energy: -0.009 local terms energy: -170.038801 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -534.857008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.857008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.097801 (E_RNA) where: Base-Base interactions energy: -374.879 where: short stacking energy: -150.672 Base-Backbone interact. energy: -0.089 local terms energy: -160.129188 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -530.236798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.236798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.445710 (E_RNA) where: Base-Base interactions energy: -376.240 where: short stacking energy: -145.842 Base-Backbone interact. energy: -0.053 local terms energy: -155.206538 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -523.046797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.046797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.559124 (E_RNA) where: Base-Base interactions energy: -373.453 where: short stacking energy: -139.555 Base-Backbone interact. energy: -0.163 local terms energy: -149.943874 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -47.080 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: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -515.600341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.600341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.640689 (E_RNA) where: Base-Base interactions energy: -360.255 where: short stacking energy: -147.729 Base-Backbone interact. energy: 0.425 local terms energy: -157.074074 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -499.621099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.621099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.779274 (E_RNA) where: Base-Base interactions energy: -364.345 where: short stacking energy: -142.138 Base-Backbone interact. energy: -0.004 local terms energy: -135.430634 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -45.648 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: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -473.714918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.714918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.633069 (E_RNA) where: Base-Base interactions energy: -336.427 where: short stacking energy: -132.223 Base-Backbone interact. energy: -0.051 local terms energy: -139.178391 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -43.280 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -471.444238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.444238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.920243 (E_RNA) where: Base-Base interactions energy: -336.589 where: short stacking energy: -127.690 Base-Backbone interact. energy: -0.186 local terms energy: -136.005668 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -42.135 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -452.741679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.741679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.921707 (E_RNA) where: Base-Base interactions energy: -330.360 where: short stacking energy: -124.550 Base-Backbone interact. energy: 0.517 local terms energy: -123.079331 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -42.283 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: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -552.744177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.744177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.299117 (E_RNA) where: Base-Base interactions energy: -387.987 where: short stacking energy: -153.799 Base-Backbone interact. energy: -0.004 local terms energy: -165.307552 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -50.298 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: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -530.106826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.106826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.311982 (E_RNA) where: Base-Base interactions energy: -378.096 where: short stacking energy: -142.967 Base-Backbone interact. energy: -0.041 local terms energy: -152.174230 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -43.122 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: 192 Temperature: 1.000000 Total energy: -547.479095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.479095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.629741 (E_RNA) where: Base-Base interactions energy: -381.849 where: short stacking energy: -151.438 Base-Backbone interact. energy: -0.000 local terms energy: -165.780815 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -49.352 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: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -529.675037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.675037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.134156 (E_RNA) where: Base-Base interactions energy: -376.382 where: short stacking energy: -153.178 Base-Backbone interact. energy: -0.238 local terms energy: -153.513628 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -46.745 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: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -520.142589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.142589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.540063 (E_RNA) where: Base-Base interactions energy: -362.733 where: short stacking energy: -139.535 Base-Backbone interact. energy: -0.019 local terms energy: -158.042318 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 0.397 (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: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -513.377822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.377822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.585731 (E_RNA) where: Base-Base interactions energy: -363.933 where: short stacking energy: -139.437 Base-Backbone interact. energy: -0.003 local terms energy: -149.649610 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -501.976373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.976373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.486849 (E_RNA) where: Base-Base interactions energy: -366.174 where: short stacking energy: -140.799 Base-Backbone interact. energy: -0.022 local terms energy: -137.703626 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -475.235786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.235786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.986248 (E_RNA) where: Base-Base interactions energy: -329.891 where: short stacking energy: -120.445 Base-Backbone interact. energy: -0.125 local terms energy: -145.993660 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -458.376581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.376581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.618035 (E_RNA) where: Base-Base interactions energy: -332.151 where: short stacking energy: -128.838 Base-Backbone interact. energy: -0.024 local terms energy: -127.442812 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -42.657 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -475.111395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.111395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.825629 (E_RNA) where: Base-Base interactions energy: -341.902 where: short stacking energy: -129.669 Base-Backbone interact. energy: -0.011 local terms energy: -133.913075 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -39.426 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: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -543.834783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.834783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.984618 (E_RNA) where: Base-Base interactions energy: -380.148 where: short stacking energy: -151.638 Base-Backbone interact. energy: -0.042 local terms energy: -163.793928 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -47.742 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: 193 Temperature: 0.950000 Total energy: -545.479835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.479835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.696518 (E_RNA) where: Base-Base interactions energy: -386.853 where: short stacking energy: -152.701 Base-Backbone interact. energy: -0.001 local terms energy: -158.842343 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -529.445567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.445567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.695006 (E_RNA) where: Base-Base interactions energy: -369.566 where: short stacking energy: -145.449 Base-Backbone interact. energy: -0.280 local terms energy: -159.848563 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -47.711 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: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -525.193441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.193441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.848389 (E_RNA) where: Base-Base interactions energy: -372.592 where: short stacking energy: -151.348 Base-Backbone interact. energy: -0.292 local terms energy: -152.970249 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.655 (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: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -530.158669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.158669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.437983 (E_RNA) where: Base-Base interactions energy: -375.823 where: short stacking energy: -146.225 Base-Backbone interact. energy: -0.001 local terms energy: -154.613376 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -44.773 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: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -511.977443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.977443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.268925 (E_RNA) where: Base-Base interactions energy: -365.984 where: short stacking energy: -143.146 Base-Backbone interact. energy: -0.032 local terms energy: -146.571915 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -511.643163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.643163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.999951 (E_RNA) where: Base-Base interactions energy: -362.808 where: short stacking energy: -139.872 Base-Backbone interact. energy: -0.002 local terms energy: -149.443603 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.357 (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: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -491.618392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.618392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.844241 (E_RNA) where: Base-Base interactions energy: -358.469 where: short stacking energy: -133.963 Base-Backbone interact. energy: -0.001 local terms energy: -133.373683 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -44.695 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -447.120160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.120160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.933160 (E_RNA) where: Base-Base interactions energy: -320.962 where: short stacking energy: -123.098 Base-Backbone interact. energy: -0.010 local terms energy: -133.369781 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 4.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.409 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -500.256703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.256703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.654998 (E_RNA) where: Base-Base interactions energy: -356.085 where: short stacking energy: -146.131 Base-Backbone interact. energy: -0.002 local terms energy: -144.568862 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -545.547423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.547423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.960058 (E_RNA) where: Base-Base interactions energy: -377.994 where: short stacking energy: -150.759 Base-Backbone interact. energy: -0.128 local terms energy: -167.838663 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -49.674 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: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -533.728529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.728529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.604212 (E_RNA) where: Base-Base interactions energy: -375.421 where: short stacking energy: -146.417 Base-Backbone interact. energy: -0.123 local terms energy: -159.059881 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -551.052005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.052005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.257697 (E_RNA) where: Base-Base interactions energy: -389.048 where: short stacking energy: -152.453 Base-Backbone interact. energy: -0.001 local terms energy: -162.208365 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -50.289 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: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -514.975172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.975172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.190426 (E_RNA) where: Base-Base interactions energy: -368.562 where: short stacking energy: -147.013 Base-Backbone interact. energy: -0.324 local terms energy: -146.303677 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -514.464901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.464901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.825274 (E_RNA) where: Base-Base interactions energy: -370.187 where: short stacking energy: -141.755 Base-Backbone interact. energy: -0.003 local terms energy: -145.098824 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -515.942146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.942146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.375427 (E_RNA) where: Base-Base interactions energy: -370.786 where: short stacking energy: -145.285 Base-Backbone interact. energy: -0.013 local terms energy: -145.576353 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -495.639529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.639529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.180330 (E_RNA) where: Base-Base interactions energy: -355.449 where: short stacking energy: -139.431 Base-Backbone interact. energy: -0.005 local terms energy: -140.726869 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -497.963639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.963639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.259122 (E_RNA) where: Base-Base interactions energy: -350.123 where: short stacking energy: -131.898 Base-Backbone interact. energy: -0.007 local terms energy: -148.478076 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: 0.295 (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: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -466.394221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.394221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.095374 (E_RNA) where: Base-Base interactions energy: -338.080 where: short stacking energy: -128.782 Base-Backbone interact. energy: -0.075 local terms energy: -128.940655 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -40.216 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: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -460.336746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.336746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.684551 (E_RNA) where: Base-Base interactions energy: -326.291 where: short stacking energy: -131.171 Base-Backbone interact. energy: -0.012 local terms energy: -135.380949 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -546.209674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.209674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.558835 (E_RNA) where: Base-Base interactions energy: -384.608 where: short stacking energy: -151.175 Base-Backbone interact. energy: -0.001 local terms energy: -161.949879 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -50.342 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: 195 Temperature: 0.950000 Total energy: -551.868932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.868932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.039547 (E_RNA) where: Base-Base interactions energy: -389.705 where: short stacking energy: -154.022 Base-Backbone interact. energy: -0.006 local terms energy: -162.327944 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -541.114057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.114057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.350137 (E_RNA) where: Base-Base interactions energy: -383.224 where: short stacking energy: -150.178 Base-Backbone interact. energy: -0.157 local terms energy: -157.968881 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -47.626 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: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -526.350950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.350950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.610840 (E_RNA) where: Base-Base interactions energy: -370.913 where: short stacking energy: -146.049 Base-Backbone interact. energy: -0.063 local terms energy: -155.934884 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -503.819874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.819874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.618065 (E_RNA) where: Base-Base interactions energy: -370.598 where: short stacking energy: -140.908 Base-Backbone interact. energy: -0.008 local terms energy: -134.012247 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -43.779 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: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -499.751878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.751878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.432093 (E_RNA) where: Base-Base interactions energy: -355.593 where: short stacking energy: -137.659 Base-Backbone interact. energy: -0.177 local terms energy: -144.661927 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -505.455771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.455771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.763017 (E_RNA) where: Base-Base interactions energy: -363.791 where: short stacking energy: -144.490 Base-Backbone interact. energy: -0.002 local terms energy: -141.970209 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -46.900 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: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -478.565826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.565826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.279053 (E_RNA) where: Base-Base interactions energy: -341.161 where: short stacking energy: -128.788 Base-Backbone interact. energy: -0.055 local terms energy: -138.062705 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -508.020344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.020344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.290640 (E_RNA) where: Base-Base interactions energy: -361.979 where: short stacking energy: -138.099 Base-Backbone interact. energy: -0.004 local terms energy: -146.339502 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -440.770085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.770085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.475846 (E_RNA) where: Base-Base interactions energy: -309.954 where: short stacking energy: -113.345 Base-Backbone interact. energy: -0.084 local terms energy: -133.199555 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -555.498590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.498590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.744011 (E_RNA) where: Base-Base interactions energy: -392.259 where: short stacking energy: -154.421 Base-Backbone interact. energy: -0.240 local terms energy: -163.245174 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -50.304 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: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -544.109332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.109332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.198409 (E_RNA) where: Base-Base interactions energy: -386.257 where: short stacking energy: -152.520 Base-Backbone interact. energy: -0.001 local terms energy: -157.940868 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -534.275574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.275574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.910059 (E_RNA) where: Base-Base interactions energy: -379.171 where: short stacking energy: -144.360 Base-Backbone interact. energy: -0.006 local terms energy: -155.733267 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -523.160651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.160651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.343066 (E_RNA) where: Base-Base interactions energy: -367.690 where: short stacking energy: -139.643 Base-Backbone interact. energy: -0.053 local terms energy: -155.599669 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -523.682529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.682529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.123243 (E_RNA) where: Base-Base interactions energy: -373.055 where: short stacking energy: -146.678 Base-Backbone interact. energy: -0.009 local terms energy: -151.059755 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -500.501339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.501339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.567105 (E_RNA) where: Base-Base interactions energy: -356.385 where: short stacking energy: -134.496 Base-Backbone interact. energy: -0.001 local terms energy: -144.180499 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -513.108614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.108614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.360578 (E_RNA) where: Base-Base interactions energy: -365.751 where: short stacking energy: -140.283 Base-Backbone interact. energy: 1.594 local terms energy: -149.203158 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -48.151 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: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -490.104720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.104720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.564548 (E_RNA) where: Base-Base interactions energy: -351.596 where: short stacking energy: -133.153 Base-Backbone interact. energy: -0.146 local terms energy: -138.822444 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -45.279 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: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -461.295806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.295806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.852278 (E_RNA) where: Base-Base interactions energy: -334.484 where: short stacking energy: -121.298 Base-Backbone interact. energy: -0.156 local terms energy: -129.271277 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -496.025542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.025542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.409986 (E_RNA) where: Base-Base interactions energy: -350.418 where: short stacking energy: -124.774 Base-Backbone interact. energy: -0.009 local terms energy: -145.983379 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -45.189 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: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -551.096361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.096361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.288638 (E_RNA) where: Base-Base interactions energy: -391.947 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.005 local terms energy: -159.336779 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -50.641 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: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -534.993998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.993998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.242342 (E_RNA) where: Base-Base interactions energy: -382.774 where: short stacking energy: -144.385 Base-Backbone interact. energy: -0.127 local terms energy: -152.341524 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -535.031523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.031523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.172510 (E_RNA) where: Base-Base interactions energy: -369.231 where: short stacking energy: -146.395 Base-Backbone interact. energy: -0.002 local terms energy: -165.939346 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -511.605831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.605831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.882571 (E_RNA) where: Base-Base interactions energy: -357.943 where: short stacking energy: -138.665 Base-Backbone interact. energy: -0.160 local terms energy: -153.779399 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -47.384 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: 197 Temperature: 1.100000 Total energy: -521.421857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.421857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.687390 (E_RNA) where: Base-Base interactions energy: -370.826 where: short stacking energy: -141.547 Base-Backbone interact. energy: -0.049 local terms energy: -150.811575 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -46.416 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: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -518.568384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.568384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.758815 (E_RNA) where: Base-Base interactions energy: -369.212 where: short stacking energy: -142.579 Base-Backbone interact. energy: -0.000 local terms energy: -149.546931 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -45.731 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: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -491.779158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.779158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.006729 (E_RNA) where: Base-Base interactions energy: -351.566 where: short stacking energy: -134.260 Base-Backbone interact. energy: -0.002 local terms energy: -140.438853 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -43.710 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -473.817539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.817539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.423026 (E_RNA) where: Base-Base interactions energy: -346.841 where: short stacking energy: -129.709 Base-Backbone interact. energy: -0.016 local terms energy: -127.565543 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -483.414906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.414906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.929176 (E_RNA) where: Base-Base interactions energy: -356.196 where: short stacking energy: -135.817 Base-Backbone interact. energy: -0.006 local terms energy: -127.727038 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -42.274 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: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -482.093566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.093566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.329832 (E_RNA) where: Base-Base interactions energy: -350.534 where: short stacking energy: -133.243 Base-Backbone interact. energy: -0.462 local terms energy: -132.333198 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -546.388020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.388020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.628282 (E_RNA) where: Base-Base interactions energy: -387.058 where: short stacking energy: -152.785 Base-Backbone interact. energy: -0.157 local terms energy: -159.413391 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -47.202 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: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -538.768121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.768121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.878959 (E_RNA) where: Base-Base interactions energy: -382.055 where: short stacking energy: -148.928 Base-Backbone interact. energy: -0.128 local terms energy: -157.159203 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -523.883592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.883592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.209285 (E_RNA) where: Base-Base interactions energy: -372.477 where: short stacking energy: -147.129 Base-Backbone interact. energy: -0.013 local terms energy: -151.719234 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -523.939315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.939315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.035909 (E_RNA) where: Base-Base interactions energy: -365.813 where: short stacking energy: -139.185 Base-Backbone interact. energy: 1.133 local terms energy: -159.355649 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -48.629 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: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -519.356371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.356371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.916492 (E_RNA) where: Base-Base interactions energy: -363.455 where: short stacking energy: -142.227 Base-Backbone interact. energy: -0.394 local terms energy: -156.067180 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -506.586196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.586196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.901196 (E_RNA) where: Base-Base interactions energy: -366.620 where: short stacking energy: -146.313 Base-Backbone interact. energy: -0.018 local terms energy: -140.263863 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -504.489775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.489775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.932554 (E_RNA) where: Base-Base interactions energy: -364.636 where: short stacking energy: -142.728 Base-Backbone interact. energy: -0.170 local terms energy: -140.127108 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -485.312660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.312660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.359722 (E_RNA) where: Base-Base interactions energy: -341.572 where: short stacking energy: -123.699 Base-Backbone interact. energy: -0.004 local terms energy: -143.783275 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -43.772 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -507.803691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.803691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.373185 (E_RNA) where: Base-Base interactions energy: -355.316 where: short stacking energy: -138.677 Base-Backbone interact. energy: -0.005 local terms energy: -153.052672 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -458.256179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.256179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.986412 (E_RNA) where: Base-Base interactions energy: -335.939 where: short stacking energy: -117.549 Base-Backbone interact. energy: -0.161 local terms energy: -122.886533 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -546.105515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.105515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.198311 (E_RNA) where: Base-Base interactions energy: -380.339 where: short stacking energy: -148.817 Base-Backbone interact. energy: -0.126 local terms energy: -165.733185 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -543.770383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.770383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.096702 (E_RNA) where: Base-Base interactions energy: -383.825 where: short stacking energy: -153.116 Base-Backbone interact. energy: -0.124 local terms energy: -160.147557 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -521.893706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.893706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.499429 (E_RNA) where: Base-Base interactions energy: -376.204 where: short stacking energy: -144.608 Base-Backbone interact. energy: -0.064 local terms energy: -146.231848 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -517.058834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.058834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.358543 (E_RNA) where: Base-Base interactions energy: -375.313 where: short stacking energy: -150.022 Base-Backbone interact. energy: -0.001 local terms energy: -142.044431 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -49.076 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: 199 Temperature: 1.100000 Total energy: -513.543062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.543062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.858867 (E_RNA) where: Base-Base interactions energy: -374.406 where: short stacking energy: -148.642 Base-Backbone interact. energy: -0.104 local terms energy: -139.349269 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -48.290 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: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -511.256400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.256400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.784884 (E_RNA) where: Base-Base interactions energy: -354.377 where: short stacking energy: -134.232 Base-Backbone interact. energy: -0.009 local terms energy: -157.398440 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -517.195267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.195267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.562805 (E_RNA) where: Base-Base interactions energy: -363.157 where: short stacking energy: -141.382 Base-Backbone interact. energy: 1.574 local terms energy: -155.979635 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -46.225 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: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -488.465083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.465083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.839579 (E_RNA) where: Base-Base interactions energy: -350.651 where: short stacking energy: -134.464 Base-Backbone interact. energy: -0.001 local terms energy: -138.187577 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -43.876 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: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -489.762193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.762193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.477229 (E_RNA) where: Base-Base interactions energy: -344.279 where: short stacking energy: -134.159 Base-Backbone interact. energy: -0.021 local terms energy: -146.177348 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -40.838 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: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -468.279119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.279119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.502760 (E_RNA) where: Base-Base interactions energy: -325.191 where: short stacking energy: -118.911 Base-Backbone interact. energy: -0.182 local terms energy: -143.129509 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -39.509 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: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -554.204133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.204133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.333340 (E_RNA) where: Base-Base interactions energy: -390.549 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.000 local terms energy: -164.093073 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -540.806480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.806480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.950107 (E_RNA) where: Base-Base interactions energy: -384.523 where: short stacking energy: -151.740 Base-Backbone interact. energy: -0.001 local terms energy: -156.425655 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -528.819413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.819413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.346898 (E_RNA) where: Base-Base interactions energy: -385.042 where: short stacking energy: -152.914 Base-Backbone interact. energy: -0.002 local terms energy: -144.303501 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -46.470 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: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -516.687385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.687385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.793624 (E_RNA) where: Base-Base interactions energy: -376.633 where: short stacking energy: -148.651 Base-Backbone interact. energy: -0.012 local terms energy: -140.149028 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -528.183958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.183958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.572314 (E_RNA) where: Base-Base interactions energy: -370.230 where: short stacking energy: -148.490 Base-Backbone interact. energy: -0.001 local terms energy: -159.286437 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -501.565033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.565033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.768580 (E_RNA) where: Base-Base interactions energy: -361.985 where: short stacking energy: -141.774 Base-Backbone interact. energy: -0.013 local terms energy: -139.771346 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -44.639 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -486.627955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.627955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.394357 (E_RNA) where: Base-Base interactions energy: -348.621 where: short stacking energy: -131.646 Base-Backbone interact. energy: -0.000 local terms energy: -139.294895 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -504.705085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.705085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.953884 (E_RNA) where: Base-Base interactions energy: -372.171 where: short stacking energy: -150.247 Base-Backbone interact. energy: -0.036 local terms energy: -132.746848 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -471.512420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.512420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.774463 (E_RNA) where: Base-Base interactions energy: -345.320 where: short stacking energy: -125.180 Base-Backbone interact. energy: -0.296 local terms energy: -126.158394 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -43.300 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: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -493.598053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.598053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.256890 (E_RNA) where: Base-Base interactions energy: -357.162 where: short stacking energy: -139.818 Base-Backbone interact. energy: -0.235 local terms energy: -136.860265 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -540.543626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.543626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.982940 (E_RNA) where: Base-Base interactions energy: -382.588 where: short stacking energy: -147.735 Base-Backbone interact. energy: -0.180 local terms energy: -158.214148 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -46.741 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: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -544.285954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.285954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.508276 (E_RNA) where: Base-Base interactions energy: -386.097 where: short stacking energy: -155.094 Base-Backbone interact. energy: -0.003 local terms energy: -158.408632 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -49.902 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: 201 Temperature: 1.000000 Total energy: -516.371911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.371911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.490542 (E_RNA) where: Base-Base interactions energy: -368.913 where: short stacking energy: -138.374 Base-Backbone interact. energy: -0.001 local terms energy: -147.576166 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -41.913 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: 201 Temperature: 1.050000 Total energy: -527.205873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.205873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.624740 (E_RNA) where: Base-Base interactions energy: -368.750 where: short stacking energy: -136.607 Base-Backbone interact. energy: 1.786 local terms energy: -160.660745 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -514.181941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.181941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.468510 (E_RNA) where: Base-Base interactions energy: -369.581 where: short stacking energy: -141.649 Base-Backbone interact. energy: -0.018 local terms energy: -144.869684 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -505.407735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.407735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.243574 (E_RNA) where: Base-Base interactions energy: -362.861 where: short stacking energy: -142.885 Base-Backbone interact. energy: 1.410 local terms energy: -144.794742 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -487.961152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.961152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.792050 (E_RNA) where: Base-Base interactions energy: -355.793 where: short stacking energy: -142.564 Base-Backbone interact. energy: -0.007 local terms energy: -133.052554 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -43.899 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -485.166897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.166897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.752978 (E_RNA) where: Base-Base interactions energy: -343.290 where: short stacking energy: -131.592 Base-Backbone interact. energy: -0.006 local terms energy: -142.457141 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -43.357 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: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -472.529409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.529409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.802275 (E_RNA) where: Base-Base interactions energy: -334.247 where: short stacking energy: -124.447 Base-Backbone interact. energy: -0.640 local terms energy: -137.915624 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -468.694801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.694801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.068380 (E_RNA) where: Base-Base interactions energy: -339.177 where: short stacking energy: -127.205 Base-Backbone interact. energy: -0.014 local terms energy: -129.876926 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -43.563 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: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -547.095985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.095985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.173358 (E_RNA) where: Base-Base interactions energy: -382.471 where: short stacking energy: -148.274 Base-Backbone interact. energy: -0.033 local terms energy: -164.669153 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -537.335020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.335020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.739937 (E_RNA) where: Base-Base interactions energy: -380.981 where: short stacking energy: -150.177 Base-Backbone interact. energy: 1.808 local terms energy: -158.566396 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -48.835 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: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -534.690993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.690993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.145683 (E_RNA) where: Base-Base interactions energy: -385.042 where: short stacking energy: -151.070 Base-Backbone interact. energy: -0.383 local terms energy: -150.384253 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -44.539 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -518.899103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.899103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.135267 (E_RNA) where: Base-Base interactions energy: -375.360 where: short stacking energy: -146.897 Base-Backbone interact. energy: -0.042 local terms energy: -143.733207 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -43.748 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: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -518.219123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.219123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.358528 (E_RNA) where: Base-Base interactions energy: -366.111 where: short stacking energy: -149.405 Base-Backbone interact. energy: -0.012 local terms energy: -152.235674 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -510.629090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.629090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.098017 (E_RNA) where: Base-Base interactions energy: -355.630 where: short stacking energy: -135.335 Base-Backbone interact. energy: -0.002 local terms energy: -155.466086 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -484.820310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.820310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.133652 (E_RNA) where: Base-Base interactions energy: -348.821 where: short stacking energy: -133.506 Base-Backbone interact. energy: -0.246 local terms energy: -136.066343 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -42.614 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: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -497.648874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.648874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.888113 (E_RNA) where: Base-Base interactions energy: -361.220 where: short stacking energy: -141.905 Base-Backbone interact. energy: -0.600 local terms energy: -136.909378 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -485.746918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.746918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.377461 (E_RNA) where: Base-Base interactions energy: -342.389 where: short stacking energy: -128.832 Base-Backbone interact. energy: -0.168 local terms energy: -143.820450 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -44.573 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: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -465.094210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.094210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.953811 (E_RNA) where: Base-Base interactions energy: -339.557 where: short stacking energy: -121.218 Base-Backbone interact. energy: 5.213 local terms energy: -131.609192 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -42.734 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: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -565.687057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.687057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.774927 (E_RNA) where: Base-Base interactions energy: -393.681 where: short stacking energy: -161.012 Base-Backbone interact. energy: -0.000 local terms energy: -172.093437 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -52.777 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -544.490112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.490112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.890604 (E_RNA) where: Base-Base interactions energy: -383.377 where: short stacking energy: -151.929 Base-Backbone interact. energy: -0.068 local terms energy: -161.445730 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -528.830762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.830762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.996325 (E_RNA) where: Base-Base interactions energy: -375.978 where: short stacking energy: -149.306 Base-Backbone interact. energy: -0.003 local terms energy: -153.239740 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -526.507282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.507282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.667204 (E_RNA) where: Base-Base interactions energy: -377.611 where: short stacking energy: -147.490 Base-Backbone interact. energy: -0.005 local terms energy: -149.050692 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -44.355 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: 203 Temperature: 1.100000 Total energy: -512.445232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.445232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.755341 (E_RNA) where: Base-Base interactions energy: -368.365 where: short stacking energy: -141.579 Base-Backbone interact. energy: -0.620 local terms energy: -143.771006 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -47.102 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: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -504.480749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.480749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.637482 (E_RNA) where: Base-Base interactions energy: -366.292 where: short stacking energy: -142.237 Base-Backbone interact. energy: -0.007 local terms energy: -138.339032 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -501.232471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.232471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.188989 (E_RNA) where: Base-Base interactions energy: -349.947 where: short stacking energy: -137.068 Base-Backbone interact. energy: -0.092 local terms energy: -152.149869 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -45.616 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: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -494.698189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.698189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.281744 (E_RNA) where: Base-Base interactions energy: -353.578 where: short stacking energy: -139.912 Base-Backbone interact. energy: -0.022 local terms energy: -142.640269 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -43.335 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -493.869914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.869914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.035372 (E_RNA) where: Base-Base interactions energy: -351.680 where: short stacking energy: -136.208 Base-Backbone interact. energy: -0.000 local terms energy: -143.737932 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -462.358094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.358094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.055118 (E_RNA) where: Base-Base interactions energy: -329.610 where: short stacking energy: -122.681 Base-Backbone interact. energy: -0.124 local terms energy: -133.321464 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -41.988 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: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -555.493841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.493841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.712773 (E_RNA) where: Base-Base interactions energy: -391.242 where: short stacking energy: -152.901 Base-Backbone interact. energy: -0.000 local terms energy: -164.470352 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -543.725024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.725024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.253831 (E_RNA) where: Base-Base interactions energy: -375.462 where: short stacking energy: -151.791 Base-Backbone interact. energy: -0.217 local terms energy: -168.575017 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -50.397 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: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -540.116267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.116267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.942222 (E_RNA) where: Base-Base interactions energy: -382.736 where: short stacking energy: -151.714 Base-Backbone interact. energy: -0.579 local terms energy: -157.626812 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -545.286950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.286950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.681148 (E_RNA) where: Base-Base interactions energy: -374.807 where: short stacking energy: -152.493 Base-Backbone interact. energy: -0.170 local terms energy: -170.704931 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -510.070947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.070947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.636495 (E_RNA) where: Base-Base interactions energy: -361.596 where: short stacking energy: -141.008 Base-Backbone interact. energy: -0.008 local terms energy: -149.033281 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -505.498644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.498644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.058368 (E_RNA) where: Base-Base interactions energy: -366.941 where: short stacking energy: -146.839 Base-Backbone interact. energy: -0.001 local terms energy: -139.359113 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -508.826367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.826367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.058204 (E_RNA) where: Base-Base interactions energy: -353.491 where: short stacking energy: -135.968 Base-Backbone interact. energy: -0.014 local terms energy: -155.553260 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -490.548025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.548025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.835624 (E_RNA) where: Base-Base interactions energy: -342.042 where: short stacking energy: -131.137 Base-Backbone interact. energy: -0.002 local terms energy: -148.792130 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -471.597496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.597496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.774407 (E_RNA) where: Base-Base interactions energy: -347.908 where: short stacking energy: -128.994 Base-Backbone interact. energy: -0.017 local terms energy: -123.849743 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -486.835793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.835793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.507631 (E_RNA) where: Base-Base interactions energy: -346.087 where: short stacking energy: -128.462 Base-Backbone interact. energy: -0.001 local terms energy: -144.399508 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.980 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -557.741755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.741755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.970385 (E_RNA) where: Base-Base interactions energy: -391.167 where: short stacking energy: -153.083 Base-Backbone interact. energy: -0.005 local terms energy: -166.798448 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -539.979341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.979341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.520948 (E_RNA) where: Base-Base interactions energy: -377.456 where: short stacking energy: -150.345 Base-Backbone interact. energy: -0.003 local terms energy: -163.061795 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -535.428444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.428444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.635307 (E_RNA) where: Base-Base interactions energy: -377.055 where: short stacking energy: -152.825 Base-Backbone interact. energy: -0.004 local terms energy: -159.334983 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -524.666234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.666234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.117408 (E_RNA) where: Base-Base interactions energy: -372.995 where: short stacking energy: -145.116 Base-Backbone interact. energy: -0.000 local terms energy: -152.121976 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -520.497761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.497761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.936489 (E_RNA) where: Base-Base interactions energy: -375.498 where: short stacking energy: -150.550 Base-Backbone interact. energy: -0.001 local terms energy: -145.437021 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -49.914 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: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -511.113375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.113375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.779643 (E_RNA) where: Base-Base interactions energy: -362.077 where: short stacking energy: -145.744 Base-Backbone interact. energy: -0.002 local terms energy: -149.700715 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -47.216 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: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -501.390673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.390673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.855408 (E_RNA) where: Base-Base interactions energy: -360.778 where: short stacking energy: -143.211 Base-Backbone interact. energy: -0.002 local terms energy: -141.075074 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -48.626 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: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -490.209356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.209356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.647388 (E_RNA) where: Base-Base interactions energy: -348.475 where: short stacking energy: -136.793 Base-Backbone interact. energy: -0.009 local terms energy: -142.165036 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -491.404446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.404446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.098044 (E_RNA) where: Base-Base interactions energy: -351.927 where: short stacking energy: -135.091 Base-Backbone interact. energy: -0.082 local terms energy: -140.089510 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -44.162 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: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -473.878231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.878231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.190639 (E_RNA) where: Base-Base interactions energy: -339.821 where: short stacking energy: -130.304 Base-Backbone interact. energy: -0.207 local terms energy: -136.861674 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.699 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -546.767588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.767588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.830998 (E_RNA) where: Base-Base interactions energy: -382.589 where: short stacking energy: -153.065 Base-Backbone interact. energy: -0.014 local terms energy: -164.228340 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -547.979925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.979925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.370932 (E_RNA) where: Base-Base interactions energy: -384.657 where: short stacking energy: -157.635 Base-Backbone interact. energy: -0.005 local terms energy: -163.709032 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -542.081809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.081809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.270098 (E_RNA) where: Base-Base interactions energy: -379.331 where: short stacking energy: -154.505 Base-Backbone interact. energy: -0.240 local terms energy: -162.699406 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -50.180 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: 206 Temperature: 1.050000 Total energy: -529.105746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.105746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.502998 (E_RNA) where: Base-Base interactions energy: -374.333 where: short stacking energy: -144.673 Base-Backbone interact. energy: -0.122 local terms energy: -155.047844 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -514.249863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.249863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.347445 (E_RNA) where: Base-Base interactions energy: -363.485 where: short stacking energy: -146.699 Base-Backbone interact. energy: -0.016 local terms energy: -151.840647 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -507.394394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.394394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.890559 (E_RNA) where: Base-Base interactions energy: -362.023 where: short stacking energy: -145.361 Base-Backbone interact. energy: -0.001 local terms energy: -145.866523 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -513.786598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.786598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.501320 (E_RNA) where: Base-Base interactions energy: -357.267 where: short stacking energy: -140.250 Base-Backbone interact. energy: -0.035 local terms energy: -157.199574 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -46.625 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: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -493.169018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.169018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.999643 (E_RNA) where: Base-Base interactions energy: -360.259 where: short stacking energy: -137.185 Base-Backbone interact. energy: -0.002 local terms energy: -133.738719 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -43.598 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -475.262617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.262617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.855153 (E_RNA) where: Base-Base interactions energy: -353.404 where: short stacking energy: -140.063 Base-Backbone interact. energy: 0.588 local terms energy: -123.038676 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -11.443 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -42.430 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -481.950095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.950095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.451603 (E_RNA) where: Base-Base interactions energy: -343.677 where: short stacking energy: -133.452 Base-Backbone interact. energy: -0.156 local terms energy: -140.210939 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -547.163222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.163222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.335226 (E_RNA) where: Base-Base interactions energy: -384.047 where: short stacking energy: -150.188 Base-Backbone interact. energy: -0.001 local terms energy: -163.287244 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -45.365 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -541.122960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.122960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.263926 (E_RNA) where: Base-Base interactions energy: -390.145 where: short stacking energy: -155.242 Base-Backbone interact. energy: -0.173 local terms energy: -150.946296 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -532.831132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.831132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.057649 (E_RNA) where: Base-Base interactions energy: -380.272 where: short stacking energy: -142.881 Base-Backbone interact. energy: -0.001 local terms energy: -152.834976 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -530.371431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.371431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.487062 (E_RNA) where: Base-Base interactions energy: -374.593 where: short stacking energy: -140.760 Base-Backbone interact. energy: -0.644 local terms energy: -155.250208 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -44.685 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -513.701988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.701988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.159008 (E_RNA) where: Base-Base interactions energy: -363.973 where: short stacking energy: -145.639 Base-Backbone interact. energy: -0.184 local terms energy: -150.001537 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -513.349570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.349570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.528372 (E_RNA) where: Base-Base interactions energy: -364.814 where: short stacking energy: -139.790 Base-Backbone interact. energy: -0.004 local terms energy: -148.710509 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -508.113614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.113614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.499091 (E_RNA) where: Base-Base interactions energy: -351.688 where: short stacking energy: -140.959 Base-Backbone interact. energy: -0.008 local terms energy: -158.347745 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -500.720775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.720775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.085618 (E_RNA) where: Base-Base interactions energy: -356.393 where: short stacking energy: -137.991 Base-Backbone interact. energy: -0.370 local terms energy: -144.322674 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -459.865150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.865150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.361647 (E_RNA) where: Base-Base interactions energy: -344.513 where: short stacking energy: -125.783 Base-Backbone interact. energy: 2.182 local terms energy: -118.912875 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -457.261726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.261726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.698159 (E_RNA) where: Base-Base interactions energy: -334.123 where: short stacking energy: -128.771 Base-Backbone interact. energy: -0.025 local terms energy: -123.549741 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -45.667 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: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -540.888708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.888708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.293722 (E_RNA) where: Base-Base interactions energy: -378.885 where: short stacking energy: -147.399 Base-Backbone interact. energy: -0.001 local terms energy: -162.407741 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -539.746067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.746067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.822094 (E_RNA) where: Base-Base interactions energy: -381.968 where: short stacking energy: -149.927 Base-Backbone interact. energy: -0.002 local terms energy: -157.945516 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -531.952863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.952863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.228366 (E_RNA) where: Base-Base interactions energy: -371.736 where: short stacking energy: -149.069 Base-Backbone interact. energy: -0.018 local terms energy: -161.010865 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -521.459037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.459037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.745584 (E_RNA) where: Base-Base interactions energy: -363.386 where: short stacking energy: -135.473 Base-Backbone interact. energy: -0.160 local terms energy: -158.309488 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -44.125 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -518.862888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.862888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.147798 (E_RNA) where: Base-Base interactions energy: -370.885 where: short stacking energy: -143.032 Base-Backbone interact. energy: -0.217 local terms energy: -148.416390 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.285 (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: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -508.525552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.525552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.605952 (E_RNA) where: Base-Base interactions energy: -368.563 where: short stacking energy: -136.199 Base-Backbone interact. energy: -0.006 local terms energy: -140.037053 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -496.533775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.533775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.874990 (E_RNA) where: Base-Base interactions energy: -352.084 where: short stacking energy: -135.343 Base-Backbone interact. energy: -0.525 local terms energy: -144.315229 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -496.897329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.897329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.277489 (E_RNA) where: Base-Base interactions energy: -361.180 where: short stacking energy: -135.657 Base-Backbone interact. energy: -0.002 local terms energy: -137.261679 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -471.498024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.498024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.102093 (E_RNA) where: Base-Base interactions energy: -335.180 where: short stacking energy: -126.072 Base-Backbone interact. energy: -0.012 local terms energy: -139.773421 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.863 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -439.104644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.104644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.545831 (E_RNA) where: Base-Base interactions energy: -319.981 where: short stacking energy: -120.994 Base-Backbone interact. energy: 0.796 local terms energy: -120.360600 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -553.880063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.880063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.256834 (E_RNA) where: Base-Base interactions energy: -389.198 where: short stacking energy: -152.318 Base-Backbone interact. energy: -0.001 local terms energy: -165.058500 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -549.907960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.907960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.562307 (E_RNA) where: Base-Base interactions energy: -386.711 where: short stacking energy: -149.403 Base-Backbone interact. energy: -0.001 local terms energy: -163.849925 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -50.253 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: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -531.263825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.263825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.423003 (E_RNA) where: Base-Base interactions energy: -381.885 where: short stacking energy: -148.195 Base-Backbone interact. energy: -0.002 local terms energy: -150.136551 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -527.686170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.686170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.302662 (E_RNA) where: Base-Base interactions energy: -372.706 where: short stacking energy: -144.703 Base-Backbone interact. energy: -0.029 local terms energy: -155.567799 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -528.569602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.569602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.993479 (E_RNA) where: Base-Base interactions energy: -373.150 where: short stacking energy: -146.047 Base-Backbone interact. energy: -0.039 local terms energy: -155.804499 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -496.447453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.447453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.028855 (E_RNA) where: Base-Base interactions energy: -353.072 where: short stacking energy: -134.401 Base-Backbone interact. energy: -0.002 local terms energy: -144.395911 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -43.619 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -511.486190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.486190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.976899 (E_RNA) where: Base-Base interactions energy: -369.232 where: short stacking energy: -143.173 Base-Backbone interact. energy: -0.001 local terms energy: -142.743400 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -488.688248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.688248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.221228 (E_RNA) where: Base-Base interactions energy: -343.566 where: short stacking energy: -137.594 Base-Backbone interact. energy: -0.003 local terms energy: -145.652262 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -469.089331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.089331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.196387 (E_RNA) where: Base-Base interactions energy: -341.358 where: short stacking energy: -131.591 Base-Backbone interact. energy: -0.008 local terms energy: -129.483972 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -435.471143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.471143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.643127 (E_RNA) where: Base-Base interactions energy: -318.105 where: short stacking energy: -116.266 Base-Backbone interact. energy: -0.455 local terms energy: -119.589642 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -554.668183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.668183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.864897 (E_RNA) where: Base-Base interactions energy: -391.660 where: short stacking energy: -158.997 Base-Backbone interact. energy: -0.088 local terms energy: -163.117034 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -541.614589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.614589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.921215 (E_RNA) where: Base-Base interactions energy: -379.466 where: short stacking energy: -148.369 Base-Backbone interact. energy: -0.000 local terms energy: -162.455202 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -52.169 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: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -540.661145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.661145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.054546 (E_RNA) where: Base-Base interactions energy: -377.208 where: short stacking energy: -147.431 Base-Backbone interact. energy: -0.002 local terms energy: -164.416158 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -529.677008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.677008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.763365 (E_RNA) where: Base-Base interactions energy: -369.867 where: short stacking energy: -146.103 Base-Backbone interact. energy: -0.001 local terms energy: -159.895757 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -48.573 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: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -506.522616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.522616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.065906 (E_RNA) where: Base-Base interactions energy: -361.892 where: short stacking energy: -140.125 Base-Backbone interact. energy: -0.015 local terms energy: -145.397780 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -514.819313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.819313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.017669 (E_RNA) where: Base-Base interactions energy: -368.165 where: short stacking energy: -136.862 Base-Backbone interact. energy: -0.009 local terms energy: -146.843736 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -48.464 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: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -506.417823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.417823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.874963 (E_RNA) where: Base-Base interactions energy: -358.272 where: short stacking energy: -136.486 Base-Backbone interact. energy: -0.007 local terms energy: -148.595836 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -45.707 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: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -494.948215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.948215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.429852 (E_RNA) where: Base-Base interactions energy: -345.466 where: short stacking energy: -134.902 Base-Backbone interact. energy: -0.040 local terms energy: -151.872966 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.949 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -444.583229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.583229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.419561 (E_RNA) where: Base-Base interactions energy: -325.440 where: short stacking energy: -111.269 Base-Backbone interact. energy: -0.054 local terms energy: -119.925711 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -34.219 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: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -437.800841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.800841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.491168 (E_RNA) where: Base-Base interactions energy: -320.338 where: short stacking energy: -126.620 Base-Backbone interact. energy: -0.018 local terms energy: -118.135170 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -12.305 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -39.550 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: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -552.717063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.717063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.965426 (E_RNA) where: Base-Base interactions energy: -385.946 where: short stacking energy: -158.148 Base-Backbone interact. energy: -0.002 local terms energy: -168.251053 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -551.018067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.018067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.119806 (E_RNA) where: Base-Base interactions energy: -385.548 where: short stacking energy: -154.604 Base-Backbone interact. energy: -0.157 local terms energy: -165.415075 where: bonds (distance) C4'-P energy: -32.397 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -533.976616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.976616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.021923 (E_RNA) where: Base-Base interactions energy: -370.681 where: short stacking energy: -143.985 Base-Backbone interact. energy: -0.283 local terms energy: -163.058048 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -50.379 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: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -519.633327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.633327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.729048 (E_RNA) where: Base-Base interactions energy: -371.462 where: short stacking energy: -147.294 Base-Backbone interact. energy: -0.132 local terms energy: -148.134212 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -45.722 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -518.095155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.095155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.531580 (E_RNA) where: Base-Base interactions energy: -369.468 where: short stacking energy: -146.247 Base-Backbone interact. energy: -0.212 local terms energy: -148.851773 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -508.476662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.476662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.727742 (E_RNA) where: Base-Base interactions energy: -354.385 where: short stacking energy: -135.992 Base-Backbone interact. energy: 0.546 local terms energy: -155.275557 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -518.217691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.217691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.881916 (E_RNA) where: Base-Base interactions energy: -371.977 where: short stacking energy: -144.996 Base-Backbone interact. energy: -0.012 local terms energy: -146.893501 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -491.960497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.960497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.061264 (E_RNA) where: Base-Base interactions energy: -342.550 where: short stacking energy: -135.599 Base-Backbone interact. energy: -0.002 local terms energy: -150.509341 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -45.988 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: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -453.295862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.295862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.799425 (E_RNA) where: Base-Base interactions energy: -337.124 where: short stacking energy: -126.023 Base-Backbone interact. energy: -0.299 local terms energy: -117.519667 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -463.844271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.844271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.542566 (E_RNA) where: Base-Base interactions energy: -321.485 where: short stacking energy: -123.402 Base-Backbone interact. energy: -0.072 local terms energy: -145.299983 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -544.825519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.825519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.517100 (E_RNA) where: Base-Base interactions energy: -395.788 where: short stacking energy: -159.596 Base-Backbone interact. energy: -0.306 local terms energy: -149.423527 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -47.667 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: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -544.242067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.242067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.705014 (E_RNA) where: Base-Base interactions energy: -380.834 where: short stacking energy: -149.850 Base-Backbone interact. energy: 0.520 local terms energy: -165.114123 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -534.547600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.547600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.699275 (E_RNA) where: Base-Base interactions energy: -380.193 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.046 local terms energy: -154.765452 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.152 (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: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -536.632156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.632156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.139569 (E_RNA) where: Base-Base interactions energy: -377.872 where: short stacking energy: -147.359 Base-Backbone interact. energy: -0.001 local terms energy: -159.266634 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -507.658451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.658451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.937042 (E_RNA) where: Base-Base interactions energy: -352.722 where: short stacking energy: -134.019 Base-Backbone interact. energy: -0.214 local terms energy: -155.001014 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -45.249 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: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -505.647975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.647975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.986820 (E_RNA) where: Base-Base interactions energy: -366.178 where: short stacking energy: -138.840 Base-Backbone interact. energy: -0.005 local terms energy: -140.506472 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -44.539 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -506.331432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.331432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.990848 (E_RNA) where: Base-Base interactions energy: -356.050 where: short stacking energy: -140.519 Base-Backbone interact. energy: -0.247 local terms energy: -150.694687 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -493.272218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.272218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.526264 (E_RNA) where: Base-Base interactions energy: -351.689 where: short stacking energy: -138.893 Base-Backbone interact. energy: -0.103 local terms energy: -141.734415 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -43.898 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: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -474.981049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.981049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.396489 (E_RNA) where: Base-Base interactions energy: -335.219 where: short stacking energy: -129.929 Base-Backbone interact. energy: -0.090 local terms energy: -140.087549 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -42.017 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: 212 Temperature: 1.350000 Total energy: -461.902759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.902759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.959888 (E_RNA) where: Base-Base interactions energy: -336.473 where: short stacking energy: -126.329 Base-Backbone interact. energy: -0.783 local terms energy: -125.882801 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -543.575197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.575197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.831439 (E_RNA) where: Base-Base interactions energy: -380.973 where: short stacking energy: -148.323 Base-Backbone interact. energy: 0.187 local terms energy: -164.724186 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.679 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -551.761495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.761495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.946247 (E_RNA) where: Base-Base interactions energy: -384.103 where: short stacking energy: -145.253 Base-Backbone interact. energy: -0.009 local terms energy: -167.834171 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -534.699449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.699449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.936452 (E_RNA) where: Base-Base interactions energy: -378.120 where: short stacking energy: -145.144 Base-Backbone interact. energy: -0.212 local terms energy: -156.604312 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -529.778646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.778646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.234566 (E_RNA) where: Base-Base interactions energy: -381.157 where: short stacking energy: -150.250 Base-Backbone interact. energy: -0.002 local terms energy: -149.075029 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -522.875630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.875630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.126522 (E_RNA) where: Base-Base interactions energy: -364.789 where: short stacking energy: -142.181 Base-Backbone interact. energy: -0.002 local terms energy: -159.176841 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -512.277300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.277300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.358191 (E_RNA) where: Base-Base interactions energy: -362.302 where: short stacking energy: -143.559 Base-Backbone interact. energy: -0.576 local terms energy: -150.480766 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -510.477286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.477286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.852331 (E_RNA) where: Base-Base interactions energy: -358.378 where: short stacking energy: -138.675 Base-Backbone interact. energy: -0.000 local terms energy: -153.059499 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -471.991544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.991544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.789701 (E_RNA) where: Base-Base interactions energy: -343.306 where: short stacking energy: -130.089 Base-Backbone interact. energy: 0.299 local terms energy: -129.835019 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -12.851 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -474.213947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.213947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.478751 (E_RNA) where: Base-Base interactions energy: -338.318 where: short stacking energy: -122.758 Base-Backbone interact. energy: -0.022 local terms energy: -136.138576 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -460.717431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.717431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.166069 (E_RNA) where: Base-Base interactions energy: -338.222 where: short stacking energy: -132.474 Base-Backbone interact. energy: -0.618 local terms energy: -123.436075 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -540.034235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.034235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.541461 (E_RNA) where: Base-Base interactions energy: -381.346 where: short stacking energy: -151.434 Base-Backbone interact. energy: -0.011 local terms energy: -159.206657 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -545.450018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.450018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.648578 (E_RNA) where: Base-Base interactions energy: -379.699 where: short stacking energy: -148.022 Base-Backbone interact. energy: -0.074 local terms energy: -165.876202 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -49.276 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: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -545.052830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.052830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.216232 (E_RNA) where: Base-Base interactions energy: -380.605 where: short stacking energy: -149.076 Base-Backbone interact. energy: -0.105 local terms energy: -164.506284 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -49.904 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: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -528.746924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.746924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.010044 (E_RNA) where: Base-Base interactions energy: -375.813 where: short stacking energy: -147.961 Base-Backbone interact. energy: -0.757 local terms energy: -152.439923 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -507.996429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.996429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.104019 (E_RNA) where: Base-Base interactions energy: -358.058 where: short stacking energy: -142.602 Base-Backbone interact. energy: -0.023 local terms energy: -150.022838 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -508.785658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.785658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.887988 (E_RNA) where: Base-Base interactions energy: -362.047 where: short stacking energy: -139.843 Base-Backbone interact. energy: -0.003 local terms energy: -146.837486 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -510.265060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.265060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.860679 (E_RNA) where: Base-Base interactions energy: -356.720 where: short stacking energy: -139.773 Base-Backbone interact. energy: -0.001 local terms energy: -154.139633 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -45.421 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: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -488.170929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.170929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.773665 (E_RNA) where: Base-Base interactions energy: -342.173 where: short stacking energy: -136.328 Base-Backbone interact. energy: 0.948 local terms energy: -149.548718 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -474.629708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.629708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.101289 (E_RNA) where: Base-Base interactions energy: -341.922 where: short stacking energy: -133.312 Base-Backbone interact. energy: 0.010 local terms energy: -133.189836 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -42.181 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: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -433.455638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.455638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.315931 (E_RNA) where: Base-Base interactions energy: -304.675 where: short stacking energy: -112.700 Base-Backbone interact. energy: -0.014 local terms energy: -130.424475 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -42.030 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -548.062038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.062038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.216285 (E_RNA) where: Base-Base interactions energy: -388.916 where: short stacking energy: -156.462 Base-Backbone interact. energy: -0.190 local terms energy: -161.743278 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.633 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -546.721344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.721344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.956741 (E_RNA) where: Base-Base interactions energy: -386.188 where: short stacking energy: -149.968 Base-Backbone interact. energy: -0.417 local terms energy: -160.351909 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -48.867 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: 215 Temperature: 1.000000 Total energy: -533.329212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.329212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.439070 (E_RNA) where: Base-Base interactions energy: -378.406 where: short stacking energy: -150.995 Base-Backbone interact. energy: -0.003 local terms energy: -155.029684 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -49.944 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: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -537.315938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.315938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.772163 (E_RNA) where: Base-Base interactions energy: -370.785 where: short stacking energy: -147.286 Base-Backbone interact. energy: -0.211 local terms energy: -167.134713 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -510.643943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.643943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.964110 (E_RNA) where: Base-Base interactions energy: -358.934 where: short stacking energy: -141.095 Base-Backbone interact. energy: -0.854 local terms energy: -151.175394 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -516.716757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.716757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.904679 (E_RNA) where: Base-Base interactions energy: -364.235 where: short stacking energy: -144.345 Base-Backbone interact. energy: 0.225 local terms energy: -153.895313 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -497.387805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.387805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.694702 (E_RNA) where: Base-Base interactions energy: -353.313 where: short stacking energy: -136.046 Base-Backbone interact. energy: -0.077 local terms energy: -145.098345 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -492.156475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.156475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.640953 (E_RNA) where: Base-Base interactions energy: -351.031 where: short stacking energy: -138.475 Base-Backbone interact. energy: -0.216 local terms energy: -141.521672 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -472.602767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.602767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.260031 (E_RNA) where: Base-Base interactions energy: -351.329 where: short stacking energy: -130.034 Base-Backbone interact. energy: -0.946 local terms energy: -121.862623 where: bonds (distance) C4'-P energy: -11.663 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -407.068017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.068017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.381541 (E_RNA) where: Base-Base interactions energy: -299.967 where: short stacking energy: -109.676 Base-Backbone interact. energy: 0.227 local terms energy: -113.083887 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -30.676 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.443 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -546.669547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.669547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.926818 (E_RNA) where: Base-Base interactions energy: -384.020 where: short stacking energy: -149.057 Base-Backbone interact. energy: -0.024 local terms energy: -164.948746 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.065 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -553.688484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.688484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.853973 (E_RNA) where: Base-Base interactions energy: -387.278 where: short stacking energy: -158.176 Base-Backbone interact. energy: -0.607 local terms energy: -167.664283 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -535.056766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.056766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.702629 (E_RNA) where: Base-Base interactions energy: -370.926 where: short stacking energy: -144.621 Base-Backbone interact. energy: -0.046 local terms energy: -164.731117 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -49.708 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: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -528.624082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.624082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.927122 (E_RNA) where: Base-Base interactions energy: -373.080 where: short stacking energy: -141.633 Base-Backbone interact. energy: -0.239 local terms energy: -155.783300 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -522.786529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.786529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.230343 (E_RNA) where: Base-Base interactions energy: -374.997 where: short stacking energy: -148.917 Base-Backbone interact. energy: -0.002 local terms energy: -148.230695 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -518.597719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.597719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.530751 (E_RNA) where: Base-Base interactions energy: -367.280 where: short stacking energy: -143.176 Base-Backbone interact. energy: -0.000 local terms energy: -152.739220 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -509.834036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.834036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.323274 (E_RNA) where: Base-Base interactions energy: -351.050 where: short stacking energy: -131.392 Base-Backbone interact. energy: -0.178 local terms energy: -159.095158 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -45.952 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: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -489.100360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.100360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.863977 (E_RNA) where: Base-Base interactions energy: -350.152 where: short stacking energy: -139.355 Base-Backbone interact. energy: 0.694 local terms energy: -140.405088 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -38.979 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: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -464.174093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.174093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.024319 (E_RNA) where: Base-Base interactions energy: -339.403 where: short stacking energy: -124.207 Base-Backbone interact. energy: -0.140 local terms energy: -125.481781 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -37.708 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: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -490.573228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.573228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.790725 (E_RNA) where: Base-Base interactions energy: -345.859 where: short stacking energy: -131.126 Base-Backbone interact. energy: 0.040 local terms energy: -144.972312 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -43.638 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: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -547.208456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.208456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.466880 (E_RNA) where: Base-Base interactions energy: -391.364 where: short stacking energy: -154.967 Base-Backbone interact. energy: -0.004 local terms energy: -161.790973 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.693 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -541.615761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.615761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.881768 (E_RNA) where: Base-Base interactions energy: -385.692 where: short stacking energy: -155.798 Base-Backbone interact. energy: -0.001 local terms energy: -156.896453 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -518.614136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.614136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.806176 (E_RNA) where: Base-Base interactions energy: -374.769 where: short stacking energy: -141.848 Base-Backbone interact. energy: -0.089 local terms energy: -143.948422 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -43.472 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: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -529.763870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.763870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.919689 (E_RNA) where: Base-Base interactions energy: -379.837 where: short stacking energy: -143.649 Base-Backbone interact. energy: -0.055 local terms energy: -150.027618 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -522.814124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.814124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.145337 (E_RNA) where: Base-Base interactions energy: -363.063 where: short stacking energy: -138.349 Base-Backbone interact. energy: -0.041 local terms energy: -160.041317 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -514.642152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.642152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.959306 (E_RNA) where: Base-Base interactions energy: -372.255 where: short stacking energy: -151.007 Base-Backbone interact. energy: -0.240 local terms energy: -143.500748 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -507.535442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.535442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.661380 (E_RNA) where: Base-Base interactions energy: -361.733 where: short stacking energy: -139.004 Base-Backbone interact. energy: -0.221 local terms energy: -145.708034 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -42.351 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -468.853383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.853383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.239494 (E_RNA) where: Base-Base interactions energy: -342.086 where: short stacking energy: -130.239 Base-Backbone interact. energy: -0.690 local terms energy: -129.157639 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -43.051 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.694 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -430.055849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.055849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.585819 (E_RNA) where: Base-Base interactions energy: -316.585 where: short stacking energy: -119.318 Base-Backbone interact. energy: 0.577 local terms energy: -119.578141 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 5.530 (S_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: 217 Temperature: 1.350000 Total energy: -472.970413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.970413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.543098 (E_RNA) where: Base-Base interactions energy: -339.932 where: short stacking energy: -122.137 Base-Backbone interact. energy: -0.037 local terms energy: -133.573770 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -42.825 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: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -543.075343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.075343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.185939 (E_RNA) where: Base-Base interactions energy: -387.191 where: short stacking energy: -155.658 Base-Backbone interact. energy: -0.002 local terms energy: -155.993291 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -545.025350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.025350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.185413 (E_RNA) where: Base-Base interactions energy: -389.588 where: short stacking energy: -151.135 Base-Backbone interact. energy: 0.068 local terms energy: -157.350469 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -529.997363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.997363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.748734 (E_RNA) where: Base-Base interactions energy: -384.803 where: short stacking energy: -146.502 Base-Backbone interact. energy: -0.061 local terms energy: -145.884598 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -512.879985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.879985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.980498 (E_RNA) where: Base-Base interactions energy: -364.439 where: short stacking energy: -133.526 Base-Backbone interact. energy: -0.012 local terms energy: -148.529586 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -519.223991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.223991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.691618 (E_RNA) where: Base-Base interactions energy: -382.064 where: short stacking energy: -153.062 Base-Backbone interact. energy: -0.786 local terms energy: -137.259895 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -523.380901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.380901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.620469 (E_RNA) where: Base-Base interactions energy: -370.883 where: short stacking energy: -139.343 Base-Backbone interact. energy: -0.018 local terms energy: -152.718754 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -470.161381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.161381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.359978 (E_RNA) where: Base-Base interactions energy: -343.018 where: short stacking energy: -117.509 Base-Backbone interact. energy: -0.344 local terms energy: -128.832557 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 1.199 (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: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -498.180653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.180653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.049126 (E_RNA) where: Base-Base interactions energy: -350.880 where: short stacking energy: -132.446 Base-Backbone interact. energy: -0.004 local terms energy: -148.165038 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -41.396 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -478.010795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.010795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.811376 (E_RNA) where: Base-Base interactions energy: -340.804 where: short stacking energy: -134.096 Base-Backbone interact. energy: -0.005 local terms energy: -138.279259 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -44.076 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -441.042415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.042415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.551860 (E_RNA) where: Base-Base interactions energy: -319.449 where: short stacking energy: -117.657 Base-Backbone interact. energy: 1.311 local terms energy: -124.471106 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -32.438 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -554.667927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.667927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.883234 (E_RNA) where: Base-Base interactions energy: -387.590 where: short stacking energy: -151.982 Base-Backbone interact. energy: 0.494 local terms energy: -167.786335 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -547.830167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.830167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.119618 (E_RNA) where: Base-Base interactions energy: -377.255 where: short stacking energy: -151.926 Base-Backbone interact. energy: -0.248 local terms energy: -170.616515 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -51.839 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: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -527.802765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.802765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.254511 (E_RNA) where: Base-Base interactions energy: -374.358 where: short stacking energy: -145.184 Base-Backbone interact. energy: 1.759 local terms energy: -155.655587 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -524.399857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.399857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.656234 (E_RNA) where: Base-Base interactions energy: -379.270 where: short stacking energy: -149.561 Base-Backbone interact. energy: -0.001 local terms energy: -145.385245 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -506.404358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.404358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.539440 (E_RNA) where: Base-Base interactions energy: -359.566 where: short stacking energy: -135.701 Base-Backbone interact. energy: -0.334 local terms energy: -146.639121 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -488.465811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.465811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.868102 (E_RNA) where: Base-Base interactions energy: -348.231 where: short stacking energy: -134.960 Base-Backbone interact. energy: -0.033 local terms energy: -141.856137 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -44.065 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -511.105782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.105782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.630195 (E_RNA) where: Base-Base interactions energy: -366.542 where: short stacking energy: -139.162 Base-Backbone interact. energy: -0.025 local terms energy: -145.062874 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -46.323 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: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -482.333075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.333075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.253456 (E_RNA) where: Base-Base interactions energy: -345.295 where: short stacking energy: -130.561 Base-Backbone interact. energy: -0.076 local terms energy: -138.881798 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -496.521860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.521860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.076395 (E_RNA) where: Base-Base interactions energy: -354.172 where: short stacking energy: -134.487 Base-Backbone interact. energy: -0.159 local terms energy: -142.745696 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -45.337 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: 219 Temperature: 1.350000 Total energy: -449.261537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.261537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.050826 (E_RNA) where: Base-Base interactions energy: -324.126 where: short stacking energy: -123.176 Base-Backbone interact. energy: -0.353 local terms energy: -125.571889 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -540.653546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.653546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.011204 (E_RNA) where: Base-Base interactions energy: -382.519 where: short stacking energy: -148.853 Base-Backbone interact. energy: -0.216 local terms energy: -158.522076 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -544.673030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.673030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.121523 (E_RNA) where: Base-Base interactions energy: -384.117 where: short stacking energy: -150.999 Base-Backbone interact. energy: 0.155 local terms energy: -161.159577 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -524.604064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.604064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.455764 (E_RNA) where: Base-Base interactions energy: -383.972 where: short stacking energy: -150.378 Base-Backbone interact. energy: -0.149 local terms energy: -142.833521 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -521.598490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.598490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.825033 (E_RNA) where: Base-Base interactions energy: -367.215 where: short stacking energy: -141.810 Base-Backbone interact. energy: -0.255 local terms energy: -154.355535 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -496.527675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.527675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.848761 (E_RNA) where: Base-Base interactions energy: -358.518 where: short stacking energy: -136.613 Base-Backbone interact. energy: -0.008 local terms energy: -140.651108 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.328 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -519.887332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.887332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.131961 (E_RNA) where: Base-Base interactions energy: -366.656 where: short stacking energy: -142.087 Base-Backbone interact. energy: -0.157 local terms energy: -153.319219 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -502.361218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.361218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.592986 (E_RNA) where: Base-Base interactions energy: -358.204 where: short stacking energy: -130.457 Base-Backbone interact. energy: -0.487 local terms energy: -145.361690 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -500.277936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.277936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.892036 (E_RNA) where: Base-Base interactions energy: -350.613 where: short stacking energy: -134.526 Base-Backbone interact. energy: -0.275 local terms energy: -150.004517 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -47.934 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: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -487.402632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.402632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.743954 (E_RNA) where: Base-Base interactions energy: -349.420 where: short stacking energy: -125.372 Base-Backbone interact. energy: -0.130 local terms energy: -138.193540 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -440.813710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.813710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.930782 (E_RNA) where: Base-Base interactions energy: -306.825 where: short stacking energy: -109.835 Base-Backbone interact. energy: 0.578 local terms energy: -135.682951 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -39.802 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: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -548.104041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.104041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.238854 (E_RNA) where: Base-Base interactions energy: -380.507 where: short stacking energy: -151.301 Base-Backbone interact. energy: -0.008 local terms energy: -167.724132 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -535.876709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.876709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.133162 (E_RNA) where: Base-Base interactions energy: -376.583 where: short stacking energy: -146.585 Base-Backbone interact. energy: -0.007 local terms energy: -159.543069 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -525.846583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.846583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.954307 (E_RNA) where: Base-Base interactions energy: -374.694 where: short stacking energy: -144.452 Base-Backbone interact. energy: -0.709 local terms energy: -151.134246 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -522.868435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.868435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.398152 (E_RNA) where: Base-Base interactions energy: -374.743 where: short stacking energy: -148.535 Base-Backbone interact. energy: -0.461 local terms energy: -149.473778 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -44.306 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -498.170271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.170271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.545344 (E_RNA) where: Base-Base interactions energy: -351.438 where: short stacking energy: -128.714 Base-Backbone interact. energy: -0.342 local terms energy: -147.720808 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -505.026619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.026619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.275736 (E_RNA) where: Base-Base interactions energy: -372.365 where: short stacking energy: -139.683 Base-Backbone interact. energy: 0.595 local terms energy: -133.506170 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -45.151 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: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -508.153366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.153366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.458937 (E_RNA) where: Base-Base interactions energy: -358.978 where: short stacking energy: -135.330 Base-Backbone interact. energy: 0.668 local terms energy: -150.148621 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -500.357017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.357017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.813355 (E_RNA) where: Base-Base interactions energy: -364.168 where: short stacking energy: -140.234 Base-Backbone interact. energy: -0.001 local terms energy: -136.644983 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -43.555 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: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -489.876929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.876929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.252616 (E_RNA) where: Base-Base interactions energy: -356.624 where: short stacking energy: -137.047 Base-Backbone interact. energy: -0.080 local terms energy: -133.675796 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -467.368028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.368028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.294552 (E_RNA) where: Base-Base interactions energy: -344.821 where: short stacking energy: -135.437 Base-Backbone interact. energy: -0.005 local terms energy: -123.473841 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: 0.927 (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: 222 Temperature: 0.900000 Total energy: -548.217881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.217881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.580778 (E_RNA) where: Base-Base interactions energy: -381.942 where: short stacking energy: -151.792 Base-Backbone interact. energy: -0.282 local terms energy: -166.356708 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -541.829281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.829281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.916526 (E_RNA) where: Base-Base interactions energy: -383.562 where: short stacking energy: -150.965 Base-Backbone interact. energy: -0.015 local terms energy: -158.339572 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -536.628293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.628293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.740841 (E_RNA) where: Base-Base interactions energy: -383.526 where: short stacking energy: -150.060 Base-Backbone interact. energy: -0.007 local terms energy: -153.531145 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -523.617520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.617520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.803509 (E_RNA) where: Base-Base interactions energy: -367.837 where: short stacking energy: -146.180 Base-Backbone interact. energy: -0.253 local terms energy: -155.713853 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -482.773340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.773340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.912826 (E_RNA) where: Base-Base interactions energy: -339.799 where: short stacking energy: -135.689 Base-Backbone interact. energy: -0.112 local terms energy: -144.379612 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -515.118014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.118014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.456565 (E_RNA) where: Base-Base interactions energy: -368.897 where: short stacking energy: -143.141 Base-Backbone interact. energy: -0.001 local terms energy: -147.156447 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -498.476608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.476608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.725619 (E_RNA) where: Base-Base interactions energy: -351.856 where: short stacking energy: -134.165 Base-Backbone interact. energy: 1.570 local terms energy: -148.438745 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -45.180 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: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -495.476999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.476999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.311370 (E_RNA) where: Base-Base interactions energy: -349.427 where: short stacking energy: -133.240 Base-Backbone interact. energy: -0.004 local terms energy: -146.880193 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -44.736 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: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -468.713768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.713768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.365380 (E_RNA) where: Base-Base interactions energy: -339.903 where: short stacking energy: -127.870 Base-Backbone interact. energy: -0.091 local terms energy: -130.123534 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -488.662307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.662307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.059686 (E_RNA) where: Base-Base interactions energy: -349.098 where: short stacking energy: -132.563 Base-Backbone interact. energy: 0.455 local terms energy: -140.417500 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -564.032899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.032899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.125575 (E_RNA) where: Base-Base interactions energy: -392.523 where: short stacking energy: -158.930 Base-Backbone interact. energy: -0.032 local terms energy: -171.570693 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -52.309 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: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -547.501309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.501309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.550956 (E_RNA) where: Base-Base interactions energy: -382.004 where: short stacking energy: -146.545 Base-Backbone interact. energy: -0.166 local terms energy: -165.380500 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -530.444577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.444577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.793569 (E_RNA) where: Base-Base interactions energy: -380.344 where: short stacking energy: -148.808 Base-Backbone interact. energy: 1.886 local terms energy: -152.335320 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -502.785600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.785600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.254812 (E_RNA) where: Base-Base interactions energy: -352.067 where: short stacking energy: -132.148 Base-Backbone interact. energy: 0.197 local terms energy: -151.384565 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -519.772438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.772438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.194276 (E_RNA) where: Base-Base interactions energy: -368.936 where: short stacking energy: -145.467 Base-Backbone interact. energy: -0.026 local terms energy: -151.232759 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -497.592841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.592841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.941425 (E_RNA) where: Base-Base interactions energy: -350.326 where: short stacking energy: -134.595 Base-Backbone interact. energy: -0.005 local terms energy: -148.577389 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -510.439736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.439736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.462045 (E_RNA) where: Base-Base interactions energy: -364.907 where: short stacking energy: -147.830 Base-Backbone interact. energy: -0.027 local terms energy: -145.528216 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -490.255426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.255426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.965365 (E_RNA) where: Base-Base interactions energy: -345.245 where: short stacking energy: -139.983 Base-Backbone interact. energy: -0.140 local terms energy: -145.580788 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -45.492 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: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -469.474171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.474171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.091237 (E_RNA) where: Base-Base interactions energy: -333.732 where: short stacking energy: -124.826 Base-Backbone interact. energy: -0.011 local terms energy: -136.347920 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -490.530755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.530755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.768103 (E_RNA) where: Base-Base interactions energy: -358.134 where: short stacking energy: -137.250 Base-Backbone interact. energy: -0.244 local terms energy: -132.390540 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -44.122 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: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -555.383521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.383521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.988429 (E_RNA) where: Base-Base interactions energy: -394.068 where: short stacking energy: -152.154 Base-Backbone interact. energy: -0.017 local terms energy: -162.022915 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -540.942322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.942322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.002222 (E_RNA) where: Base-Base interactions energy: -387.160 where: short stacking energy: -151.229 Base-Backbone interact. energy: -0.002 local terms energy: -154.665364 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.060 (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: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -531.488226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.488226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.599079 (E_RNA) where: Base-Base interactions energy: -376.669 where: short stacking energy: -148.604 Base-Backbone interact. energy: -0.008 local terms energy: -154.922092 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -48.130 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: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -508.450051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.450051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.749310 (E_RNA) where: Base-Base interactions energy: -359.573 where: short stacking energy: -141.477 Base-Backbone interact. energy: 0.078 local terms energy: -149.254434 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -40.905 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: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -524.305918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.305918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.675660 (E_RNA) where: Base-Base interactions energy: -371.501 where: short stacking energy: -144.865 Base-Backbone interact. energy: -0.007 local terms energy: -153.167608 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -51.422 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: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -512.063646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.063646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.269286 (E_RNA) where: Base-Base interactions energy: -377.025 where: short stacking energy: -147.329 Base-Backbone interact. energy: 1.486 local terms energy: -138.325345 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -517.797044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.797044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.941267 (E_RNA) where: Base-Base interactions energy: -365.587 where: short stacking energy: -140.938 Base-Backbone interact. energy: -0.013 local terms energy: -152.341293 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -492.029955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.029955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.331777 (E_RNA) where: Base-Base interactions energy: -368.856 where: short stacking energy: -139.103 Base-Backbone interact. energy: -0.006 local terms energy: -123.470050 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -44.937 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -484.415507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.415507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.772262 (E_RNA) where: Base-Base interactions energy: -342.233 where: short stacking energy: -128.207 Base-Backbone interact. energy: -0.005 local terms energy: -143.647851 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -471.474383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.474383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.983331 (E_RNA) where: Base-Base interactions energy: -340.963 where: short stacking energy: -123.982 Base-Backbone interact. energy: -0.043 local terms energy: -133.090070 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.113 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -546.528528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.528528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.637577 (E_RNA) where: Base-Base interactions energy: -394.549 where: short stacking energy: -154.961 Base-Backbone interact. energy: -0.002 local terms energy: -152.085853 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -544.064794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.064794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.360786 (E_RNA) where: Base-Base interactions energy: -388.959 where: short stacking energy: -157.791 Base-Backbone interact. energy: -0.004 local terms energy: -155.397990 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -49.267 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: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -531.969802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.969802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.964111 (E_RNA) where: Base-Base interactions energy: -378.151 where: short stacking energy: -149.100 Base-Backbone interact. energy: -0.027 local terms energy: -154.786191 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -523.818710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.818710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.002588 (E_RNA) where: Base-Base interactions energy: -371.191 where: short stacking energy: -142.494 Base-Backbone interact. energy: -0.347 local terms energy: -152.463859 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -487.925336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.925336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.953801 (E_RNA) where: Base-Base interactions energy: -344.901 where: short stacking energy: -125.345 Base-Backbone interact. energy: -0.914 local terms energy: -142.756654 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -42.746 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -507.389942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.389942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.566478 (E_RNA) where: Base-Base interactions energy: -371.055 where: short stacking energy: -142.193 Base-Backbone interact. energy: -0.653 local terms energy: -136.211963 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -496.059867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.059867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.307531 (E_RNA) where: Base-Base interactions energy: -345.559 where: short stacking energy: -132.811 Base-Backbone interact. energy: -0.003 local terms energy: -150.745910 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -497.719167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.719167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.712781 (E_RNA) where: Base-Base interactions energy: -351.564 where: short stacking energy: -143.789 Base-Backbone interact. energy: -0.837 local terms energy: -146.311841 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -462.377166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.377166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.120833 (E_RNA) where: Base-Base interactions energy: -335.482 where: short stacking energy: -130.693 Base-Backbone interact. energy: -0.258 local terms energy: -127.380987 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -455.529762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.529762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.784148 (E_RNA) where: Base-Base interactions energy: -329.163 where: short stacking energy: -127.535 Base-Backbone interact. energy: -0.002 local terms energy: -127.007040 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -547.266440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.266440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.663242 (E_RNA) where: Base-Base interactions energy: -388.088 where: short stacking energy: -151.673 Base-Backbone interact. energy: -0.002 local terms energy: -159.573230 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -45.452 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: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -540.547058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.547058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.032467 (E_RNA) where: Base-Base interactions energy: -384.147 where: short stacking energy: -152.386 Base-Backbone interact. energy: -0.001 local terms energy: -156.884604 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -524.499163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.499163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.701097 (E_RNA) where: Base-Base interactions energy: -370.516 where: short stacking energy: -138.970 Base-Backbone interact. energy: -0.020 local terms energy: -154.165066 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -49.801 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: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -527.495926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.495926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.605344 (E_RNA) where: Base-Base interactions energy: -370.146 where: short stacking energy: -144.846 Base-Backbone interact. energy: -0.044 local terms energy: -158.967650 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -518.928060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.928060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.061910 (E_RNA) where: Base-Base interactions energy: -366.315 where: short stacking energy: -140.312 Base-Backbone interact. energy: 0.232 local terms energy: -152.979004 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -503.579168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.579168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.001546 (E_RNA) where: Base-Base interactions energy: -349.384 where: short stacking energy: -137.313 Base-Backbone interact. energy: -0.155 local terms energy: -154.630964 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -44.050 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -499.520912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.520912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.805225 (E_RNA) where: Base-Base interactions energy: -353.390 where: short stacking energy: -129.736 Base-Backbone interact. energy: -0.080 local terms energy: -146.526210 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -496.567407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.567407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.069732 (E_RNA) where: Base-Base interactions energy: -364.602 where: short stacking energy: -143.738 Base-Backbone interact. energy: -0.004 local terms energy: -132.463842 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -44.294 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -475.410514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.410514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.002688 (E_RNA) where: Base-Base interactions energy: -346.602 where: short stacking energy: -131.234 Base-Backbone interact. energy: -0.056 local terms energy: -131.061004 where: bonds (distance) C4'-P energy: -10.273 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -43.652 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -474.730354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.730354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.471149 (E_RNA) where: Base-Base interactions energy: -328.324 where: short stacking energy: -124.004 Base-Backbone interact. energy: -0.089 local terms energy: -147.057991 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -45.693 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: 227 Temperature: 0.900000 Total energy: -545.727205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.727205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.925529 (E_RNA) where: Base-Base interactions energy: -383.455 where: short stacking energy: -148.525 Base-Backbone interact. energy: -0.004 local terms energy: -162.466424 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -46.713 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: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -527.937778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.937778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.073182 (E_RNA) where: Base-Base interactions energy: -366.860 where: short stacking energy: -139.312 Base-Backbone interact. energy: -0.424 local terms energy: -160.788673 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -536.602931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.602931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.782584 (E_RNA) where: Base-Base interactions energy: -371.748 where: short stacking energy: -142.867 Base-Backbone interact. energy: -0.615 local terms energy: -164.419684 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -517.560159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.560159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.064496 (E_RNA) where: Base-Base interactions energy: -370.865 where: short stacking energy: -142.449 Base-Backbone interact. energy: -0.042 local terms energy: -147.158207 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -46.829 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: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -519.714383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.714383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.916737 (E_RNA) where: Base-Base interactions energy: -365.654 where: short stacking energy: -143.276 Base-Backbone interact. energy: -1.522 local terms energy: -153.740742 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -46.945 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: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -507.018192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.018192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.390791 (E_RNA) where: Base-Base interactions energy: -357.524 where: short stacking energy: -139.937 Base-Backbone interact. energy: -0.591 local terms energy: -150.022693 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -480.055683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.055683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.751858 (E_RNA) where: Base-Base interactions energy: -340.051 where: short stacking energy: -129.144 Base-Backbone interact. energy: -0.129 local terms energy: -140.572094 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -41.695 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: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -485.561983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.561983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.753445 (E_RNA) where: Base-Base interactions energy: -346.826 where: short stacking energy: -132.478 Base-Backbone interact. energy: -0.583 local terms energy: -138.977777 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -490.708455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.708455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.304184 (E_RNA) where: Base-Base interactions energy: -350.298 where: short stacking energy: -137.887 Base-Backbone interact. energy: -0.004 local terms energy: -141.419141 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -472.115465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.115465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.027287 (E_RNA) where: Base-Base interactions energy: -338.456 where: short stacking energy: -122.013 Base-Backbone interact. energy: -0.437 local terms energy: -134.133365 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -552.394204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.394204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.537080 (E_RNA) where: Base-Base interactions energy: -381.798 where: short stacking energy: -151.322 Base-Backbone interact. energy: -0.001 local terms energy: -170.738623 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -528.424052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.424052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.818203 (E_RNA) where: Base-Base interactions energy: -377.277 where: short stacking energy: -145.875 Base-Backbone interact. energy: -0.000 local terms energy: -151.540448 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -47.796 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: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -533.042434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.042434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.182147 (E_RNA) where: Base-Base interactions energy: -378.680 where: short stacking energy: -144.725 Base-Backbone interact. energy: -0.037 local terms energy: -154.465339 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -531.958901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.958901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.484872 (E_RNA) where: Base-Base interactions energy: -371.153 where: short stacking energy: -143.409 Base-Backbone interact. energy: -0.002 local terms energy: -161.503661 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -511.409744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.409744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.747330 (E_RNA) where: Base-Base interactions energy: -374.393 where: short stacking energy: -148.974 Base-Backbone interact. energy: -0.021 local terms energy: -137.333141 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -512.064514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.064514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.243638 (E_RNA) where: Base-Base interactions energy: -362.975 where: short stacking energy: -140.382 Base-Backbone interact. energy: -0.034 local terms energy: -149.305485 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -482.898121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.898121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.315783 (E_RNA) where: Base-Base interactions energy: -348.439 where: short stacking energy: -137.279 Base-Backbone interact. energy: -0.178 local terms energy: -134.698776 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -41.717 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -498.621523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.621523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.815355 (E_RNA) where: Base-Base interactions energy: -356.283 where: short stacking energy: -140.627 Base-Backbone interact. energy: -0.446 local terms energy: -142.086427 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -43.514 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: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -496.685567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.685567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.788043 (E_RNA) where: Base-Base interactions energy: -360.899 where: short stacking energy: -137.224 Base-Backbone interact. energy: -0.219 local terms energy: -136.313423 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -45.231 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -466.591249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.591249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.447554 (E_RNA) where: Base-Base interactions energy: -340.151 where: short stacking energy: -134.606 Base-Backbone interact. energy: -0.065 local terms energy: -127.231417 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -40.668 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: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -557.017829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.017829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.498710 (E_RNA) where: Base-Base interactions energy: -386.497 where: short stacking energy: -155.719 Base-Backbone interact. energy: -0.006 local terms energy: -170.995629 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -51.324 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: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -535.613271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.613271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.959464 (E_RNA) where: Base-Base interactions energy: -375.692 where: short stacking energy: -149.508 Base-Backbone interact. energy: -0.002 local terms energy: -160.265528 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -521.725778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.725778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.817341 (E_RNA) where: Base-Base interactions energy: -364.561 where: short stacking energy: -142.750 Base-Backbone interact. energy: -0.004 local terms energy: -157.252195 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -46.210 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: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -529.558293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.558293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.688008 (E_RNA) where: Base-Base interactions energy: -379.722 where: short stacking energy: -152.459 Base-Backbone interact. energy: -0.110 local terms energy: -150.855421 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -508.056770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.056770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.646904 (E_RNA) where: Base-Base interactions energy: -356.754 where: short stacking energy: -141.646 Base-Backbone interact. energy: -0.007 local terms energy: -151.886504 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -47.093 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: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -513.818537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.818537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.036531 (E_RNA) where: Base-Base interactions energy: -360.168 where: short stacking energy: -135.646 Base-Backbone interact. energy: -0.201 local terms energy: -153.833904 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -487.902188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.902188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.027442 (E_RNA) where: Base-Base interactions energy: -345.108 where: short stacking energy: -130.549 Base-Backbone interact. energy: -0.231 local terms energy: -142.688269 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -41.593 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: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -491.081075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.081075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.502503 (E_RNA) where: Base-Base interactions energy: -353.883 where: short stacking energy: -136.968 Base-Backbone interact. energy: -0.003 local terms energy: -137.617145 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -489.065211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.065211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.302772 (E_RNA) where: Base-Base interactions energy: -348.103 where: short stacking energy: -138.440 Base-Backbone interact. energy: -0.426 local terms energy: -141.568286 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 0.238 (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: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -464.154385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.154385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.358665 (E_RNA) where: Base-Base interactions energy: -337.042 where: short stacking energy: -133.860 Base-Backbone interact. energy: -0.003 local terms energy: -131.313750 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -549.283129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.283129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.536417 (E_RNA) where: Base-Base interactions energy: -383.917 where: short stacking energy: -146.506 Base-Backbone interact. energy: -0.000 local terms energy: -165.619004 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -48.976 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: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -536.639275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.639275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.101403 (E_RNA) where: Base-Base interactions energy: -382.572 where: short stacking energy: -153.113 Base-Backbone interact. energy: -0.088 local terms energy: -154.970217 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -537.593331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.593331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.028602 (E_RNA) where: Base-Base interactions energy: -375.808 where: short stacking energy: -151.536 Base-Backbone interact. energy: -0.002 local terms energy: -162.218360 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -521.010326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.010326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.331797 (E_RNA) where: Base-Base interactions energy: -372.813 where: short stacking energy: -151.250 Base-Backbone interact. energy: -0.003 local terms energy: -148.515773 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -50.705 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: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -517.602684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.602684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.759248 (E_RNA) where: Base-Base interactions energy: -368.303 where: short stacking energy: -141.007 Base-Backbone interact. energy: -0.306 local terms energy: -149.150791 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -517.375150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.375150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.527436 (E_RNA) where: Base-Base interactions energy: -363.565 where: short stacking energy: -134.318 Base-Backbone interact. energy: -0.011 local terms energy: -153.951305 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -42.623 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -497.114925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.114925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.280954 (E_RNA) where: Base-Base interactions energy: -357.651 where: short stacking energy: -140.610 Base-Backbone interact. energy: -0.003 local terms energy: -139.627156 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -468.358725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.358725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.875542 (E_RNA) where: Base-Base interactions energy: -331.434 where: short stacking energy: -120.779 Base-Backbone interact. energy: -0.156 local terms energy: -137.531802 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -476.337050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.337050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.894208 (E_RNA) where: Base-Base interactions energy: -347.626 where: short stacking energy: -133.687 Base-Backbone interact. energy: -0.179 local terms energy: -129.173681 where: bonds (distance) C4'-P energy: -8.086 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -501.352724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.352724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.665579 (E_RNA) where: Base-Base interactions energy: -352.200 where: short stacking energy: -141.514 Base-Backbone interact. energy: -0.208 local terms energy: -149.257468 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -46.458 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: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -546.150052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.150052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.514605 (E_RNA) where: Base-Base interactions energy: -389.176 where: short stacking energy: -154.676 Base-Backbone interact. energy: -0.042 local terms energy: -157.296395 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -46.904 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: 231 Temperature: 0.950000 Total energy: -543.266448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.266448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.045384 (E_RNA) where: Base-Base interactions energy: -378.744 where: short stacking energy: -147.602 Base-Backbone interact. energy: -0.560 local terms energy: -164.741675 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -48.800 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: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -539.381026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.381026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.915067 (E_RNA) where: Base-Base interactions energy: -379.460 where: short stacking energy: -153.070 Base-Backbone interact. energy: -0.002 local terms energy: -160.452668 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -524.335623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.335623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.582600 (E_RNA) where: Base-Base interactions energy: -377.778 where: short stacking energy: -138.207 Base-Backbone interact. energy: -0.059 local terms energy: -146.745643 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -45.275 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: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -516.437269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.437269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.789893 (E_RNA) where: Base-Base interactions energy: -365.842 where: short stacking energy: -140.211 Base-Backbone interact. energy: -0.003 local terms energy: -150.944208 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -46.576 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: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -521.264651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.264651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.452344 (E_RNA) where: Base-Base interactions energy: -371.127 where: short stacking energy: -154.211 Base-Backbone interact. energy: -0.010 local terms energy: -150.316009 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -46.059 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: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -503.514705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.514705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.549337 (E_RNA) where: Base-Base interactions energy: -357.494 where: short stacking energy: -133.083 Base-Backbone interact. energy: -0.002 local terms energy: -146.053308 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -46.107 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: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -494.932300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.932300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.511355 (E_RNA) where: Base-Base interactions energy: -354.626 where: short stacking energy: -132.443 Base-Backbone interact. energy: -0.007 local terms energy: -140.878393 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -465.531667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.531667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.433499 (E_RNA) where: Base-Base interactions energy: -336.479 where: short stacking energy: -123.950 Base-Backbone interact. energy: -0.946 local terms energy: -129.009020 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -481.714140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.714140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.348401 (E_RNA) where: Base-Base interactions energy: -331.845 where: short stacking energy: -119.330 Base-Backbone interact. energy: -0.000 local terms energy: -150.502709 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -552.289688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.289688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.565884 (E_RNA) where: Base-Base interactions energy: -388.968 where: short stacking energy: -156.778 Base-Backbone interact. energy: 0.997 local terms energy: -164.594324 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -50.653 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: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -536.859128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.859128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.245514 (E_RNA) where: Base-Base interactions energy: -373.916 where: short stacking energy: -150.206 Base-Backbone interact. energy: -0.002 local terms energy: -163.969691 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -538.033355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.033355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.373267 (E_RNA) where: Base-Base interactions energy: -385.161 where: short stacking energy: -152.824 Base-Backbone interact. energy: -0.239 local terms energy: -152.973489 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -48.160 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: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -524.280238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.280238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.756218 (E_RNA) where: Base-Base interactions energy: -369.033 where: short stacking energy: -148.494 Base-Backbone interact. energy: -0.170 local terms energy: -155.552339 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -512.921325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.921325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.338451 (E_RNA) where: Base-Base interactions energy: -369.774 where: short stacking energy: -144.672 Base-Backbone interact. energy: -0.006 local terms energy: -144.072682 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -509.625904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.625904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.998861 (E_RNA) where: Base-Base interactions energy: -361.571 where: short stacking energy: -141.503 Base-Backbone interact. energy: -0.012 local terms energy: -148.416030 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -47.223 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: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -499.039880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.039880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.440456 (E_RNA) where: Base-Base interactions energy: -364.099 where: short stacking energy: -139.987 Base-Backbone interact. energy: -0.006 local terms energy: -135.335151 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -496.987442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.987442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.604761 (E_RNA) where: Base-Base interactions energy: -350.846 where: short stacking energy: -131.655 Base-Backbone interact. energy: -0.823 local terms energy: -145.935461 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -43.119 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -499.221962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.221962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.614643 (E_RNA) where: Base-Base interactions energy: -356.274 where: short stacking energy: -138.912 Base-Backbone interact. energy: -0.026 local terms energy: -143.315213 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -436.089128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.089128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.908202 (E_RNA) where: Base-Base interactions energy: -313.248 where: short stacking energy: -120.770 Base-Backbone interact. energy: -0.447 local terms energy: -123.212918 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -3.388 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -544.693900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.693900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.959121 (E_RNA) where: Base-Base interactions energy: -378.329 where: short stacking energy: -147.619 Base-Backbone interact. energy: -0.003 local terms energy: -166.627256 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -48.955 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: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -540.309810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.309810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.206086 (E_RNA) where: Base-Base interactions energy: -379.603 where: short stacking energy: -148.073 Base-Backbone interact. energy: -0.043 local terms energy: -161.560503 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -541.487362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.487362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.685645 (E_RNA) where: Base-Base interactions energy: -383.617 where: short stacking energy: -150.480 Base-Backbone interact. energy: -0.068 local terms energy: -158.000208 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -523.738606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.738606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.193032 (E_RNA) where: Base-Base interactions energy: -366.737 where: short stacking energy: -143.924 Base-Backbone interact. energy: -0.002 local terms energy: -157.453771 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -49.043 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: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -527.674461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.674461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.897303 (E_RNA) where: Base-Base interactions energy: -378.161 where: short stacking energy: -149.176 Base-Backbone interact. energy: -0.008 local terms energy: -149.727714 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -538.434849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.434849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.762571 (E_RNA) where: Base-Base interactions energy: -383.736 where: short stacking energy: -158.225 Base-Backbone interact. energy: -0.003 local terms energy: -155.024465 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -507.092008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.092008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.341416 (E_RNA) where: Base-Base interactions energy: -366.197 where: short stacking energy: -141.961 Base-Backbone interact. energy: -0.001 local terms energy: -141.143180 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -47.473 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: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -495.437302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.437302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.762948 (E_RNA) where: Base-Base interactions energy: -356.285 where: short stacking energy: -132.138 Base-Backbone interact. energy: -0.004 local terms energy: -139.474134 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -44.457 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: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -483.694828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.694828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.443402 (E_RNA) where: Base-Base interactions energy: -352.736 where: short stacking energy: -137.332 Base-Backbone interact. energy: -0.007 local terms energy: -131.982597 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -43.211 Dist. restrs. and SS energy: 0.749 (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: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -427.496783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.496783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.210707 (E_RNA) where: Base-Base interactions energy: -300.311 where: short stacking energy: -107.006 Base-Backbone interact. energy: 0.960 local terms energy: -128.881213 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -549.710900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.710900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.779521 (E_RNA) where: Base-Base interactions energy: -378.701 where: short stacking energy: -147.062 Base-Backbone interact. energy: -0.004 local terms energy: -171.074539 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -544.523954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.523954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.604684 (E_RNA) where: Base-Base interactions energy: -390.300 where: short stacking energy: -153.715 Base-Backbone interact. energy: -0.004 local terms energy: -154.300897 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -530.985342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.985342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.270277 (E_RNA) where: Base-Base interactions energy: -376.265 where: short stacking energy: -145.790 Base-Backbone interact. energy: -0.118 local terms energy: -154.887407 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -46.749 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: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -525.549866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.549866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.984778 (E_RNA) where: Base-Base interactions energy: -379.445 where: short stacking energy: -145.957 Base-Backbone interact. energy: -0.002 local terms energy: -146.537297 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -47.812 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: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -522.062721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.062721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.244892 (E_RNA) where: Base-Base interactions energy: -368.295 where: short stacking energy: -143.086 Base-Backbone interact. energy: -0.338 local terms energy: -153.612213 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -46.397 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: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -504.849523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.849523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.011421 (E_RNA) where: Base-Base interactions energy: -368.415 where: short stacking energy: -144.075 Base-Backbone interact. energy: -0.293 local terms energy: -136.303507 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -12.730 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -507.927556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.927556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.240636 (E_RNA) where: Base-Base interactions energy: -359.200 where: short stacking energy: -135.745 Base-Backbone interact. energy: -0.000 local terms energy: -149.040157 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -47.354 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: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -497.647714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.647714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.318918 (E_RNA) where: Base-Base interactions energy: -353.739 where: short stacking energy: -134.998 Base-Backbone interact. energy: 0.210 local terms energy: -144.789756 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -483.221784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.221784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.723109 (E_RNA) where: Base-Base interactions energy: -350.652 where: short stacking energy: -136.587 Base-Backbone interact. energy: -0.010 local terms energy: -134.272631 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -432.934706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.934706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.521240 (E_RNA) where: Base-Base interactions energy: -318.456 where: short stacking energy: -113.569 Base-Backbone interact. energy: -0.334 local terms energy: -118.285771 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.554 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -546.707164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.707164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.895457 (E_RNA) where: Base-Base interactions energy: -390.985 where: short stacking energy: -153.951 Base-Backbone interact. energy: -0.003 local terms energy: -156.363174 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -543.337682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.337682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.475616 (E_RNA) where: Base-Base interactions energy: -378.569 where: short stacking energy: -147.397 Base-Backbone interact. energy: 0.365 local terms energy: -165.271279 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -49.617 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: 235 Temperature: 1.000000 Total energy: -537.691482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.691482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.023091 (E_RNA) where: Base-Base interactions energy: -376.865 where: short stacking energy: -144.497 Base-Backbone interact. energy: -0.004 local terms energy: -162.070090 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -526.696957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.696957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.958336 (E_RNA) where: Base-Base interactions energy: -378.628 where: short stacking energy: -144.818 Base-Backbone interact. energy: -0.051 local terms energy: -148.279780 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -47.609 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: 235 Temperature: 1.100000 Total energy: -523.365977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.365977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.647568 (E_RNA) where: Base-Base interactions energy: -372.414 where: short stacking energy: -149.013 Base-Backbone interact. energy: -0.789 local terms energy: -150.445132 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -507.420466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.420466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.770661 (E_RNA) where: Base-Base interactions energy: -366.980 where: short stacking energy: -139.087 Base-Backbone interact. energy: -0.277 local terms energy: -141.159701 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -43.916 Dist. restrs. and SS energy: 0.350 (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: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -494.893808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.893808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.180457 (E_RNA) where: Base-Base interactions energy: -348.745 where: short stacking energy: -124.845 Base-Backbone interact. energy: -0.015 local terms energy: -146.420537 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -487.989454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.989454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.417552 (E_RNA) where: Base-Base interactions energy: -343.842 where: short stacking energy: -132.081 Base-Backbone interact. energy: -0.299 local terms energy: -145.193405 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -478.740872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.740872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.534321 (E_RNA) where: Base-Base interactions energy: -338.099 where: short stacking energy: -129.216 Base-Backbone interact. energy: -0.158 local terms energy: -141.277515 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -429.388065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.388065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.099048 (E_RNA) where: Base-Base interactions energy: -297.779 where: short stacking energy: -114.443 Base-Backbone interact. energy: -0.123 local terms energy: -134.245916 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -544.034450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.034450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.605165 (E_RNA) where: Base-Base interactions energy: -374.675 where: short stacking energy: -156.382 Base-Backbone interact. energy: -0.005 local terms energy: -169.924501 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -545.482411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.482411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.781666 (E_RNA) where: Base-Base interactions energy: -386.927 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.069 local terms energy: -159.203843 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -538.741331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.741331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.081739 (E_RNA) where: Base-Base interactions energy: -371.115 where: short stacking energy: -144.695 Base-Backbone interact. energy: -0.000 local terms energy: -167.966372 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -523.073033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.073033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.344374 (E_RNA) where: Base-Base interactions energy: -373.324 where: short stacking energy: -145.745 Base-Backbone interact. energy: -0.047 local terms energy: -150.973302 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -520.030426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.030426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.621961 (E_RNA) where: Base-Base interactions energy: -363.640 where: short stacking energy: -142.949 Base-Backbone interact. energy: -0.002 local terms energy: -157.275892 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -507.177257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.177257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.043567 (E_RNA) where: Base-Base interactions energy: -360.085 where: short stacking energy: -145.569 Base-Backbone interact. energy: -0.044 local terms energy: -147.914794 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -489.050288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.050288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.776519 (E_RNA) where: Base-Base interactions energy: -355.341 where: short stacking energy: -142.389 Base-Backbone interact. energy: -0.175 local terms energy: -134.260379 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -479.324317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.324317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.701739 (E_RNA) where: Base-Base interactions energy: -336.237 where: short stacking energy: -126.565 Base-Backbone interact. energy: -0.286 local terms energy: -143.179127 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -37.324 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: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -486.737932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.737932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.877804 (E_RNA) where: Base-Base interactions energy: -353.056 where: short stacking energy: -126.664 Base-Backbone interact. energy: -0.228 local terms energy: -133.594403 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -43.366 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: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -405.685829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.685829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.348309 (E_RNA) where: Base-Base interactions energy: -299.961 where: short stacking energy: -108.437 Base-Backbone interact. energy: -0.216 local terms energy: -107.170962 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -549.577828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.577828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.778649 (E_RNA) where: Base-Base interactions energy: -392.628 where: short stacking energy: -149.333 Base-Backbone interact. energy: -0.068 local terms energy: -157.083088 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -47.425 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: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -546.263373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.263373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.504800 (E_RNA) where: Base-Base interactions energy: -380.664 where: short stacking energy: -152.091 Base-Backbone interact. energy: -0.000 local terms energy: -165.840015 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -546.730383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.730383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.172654 (E_RNA) where: Base-Base interactions energy: -379.948 where: short stacking energy: -147.213 Base-Backbone interact. energy: -0.005 local terms energy: -167.219037 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -47.733 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: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -523.141204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.141204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.843000 (E_RNA) where: Base-Base interactions energy: -366.356 where: short stacking energy: -144.196 Base-Backbone interact. energy: -0.007 local terms energy: -157.480015 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -46.676 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: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -522.454080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.454080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.868831 (E_RNA) where: Base-Base interactions energy: -375.982 where: short stacking energy: -151.036 Base-Backbone interact. energy: -0.004 local terms energy: -146.882984 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -48.457 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: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -489.343106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.343106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.534058 (E_RNA) where: Base-Base interactions energy: -364.592 where: short stacking energy: -141.975 Base-Backbone interact. energy: -0.058 local terms energy: -124.884070 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -43.858 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: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -508.703497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.703497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.388847 (E_RNA) where: Base-Base interactions energy: -357.282 where: short stacking energy: -139.342 Base-Backbone interact. energy: -0.157 local terms energy: -151.949967 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -47.144 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: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -488.599950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.599950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.208524 (E_RNA) where: Base-Base interactions energy: -352.222 where: short stacking energy: -142.208 Base-Backbone interact. energy: -0.002 local terms energy: -136.984256 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -45.290 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: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -495.493086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.493086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.165922 (E_RNA) where: Base-Base interactions energy: -353.075 where: short stacking energy: -130.824 Base-Backbone interact. energy: -0.001 local terms energy: -143.089049 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -412.613802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.613802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.651607 (E_RNA) where: Base-Base interactions energy: -284.145 where: short stacking energy: -104.033 Base-Backbone interact. energy: -0.395 local terms energy: -131.377534 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -35.789 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.267 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -550.870561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.870561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.015085 (E_RNA) where: Base-Base interactions energy: -392.557 where: short stacking energy: -155.358 Base-Backbone interact. energy: -0.009 local terms energy: -158.448941 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -540.091306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.091306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.123094 (E_RNA) where: Base-Base interactions energy: -381.678 where: short stacking energy: -149.882 Base-Backbone interact. energy: -0.018 local terms energy: -158.426657 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -47.728 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: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -538.020089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.020089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.138842 (E_RNA) where: Base-Base interactions energy: -373.386 where: short stacking energy: -150.034 Base-Backbone interact. energy: -0.003 local terms energy: -165.634743 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -519.236231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.236231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.427430 (E_RNA) where: Base-Base interactions energy: -365.675 where: short stacking energy: -140.420 Base-Backbone interact. energy: -0.020 local terms energy: -153.732959 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -517.090176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.090176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.557415 (E_RNA) where: Base-Base interactions energy: -362.298 where: short stacking energy: -137.826 Base-Backbone interact. energy: -0.316 local terms energy: -154.943768 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -46.603 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: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -503.053965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.053965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.252686 (E_RNA) where: Base-Base interactions energy: -362.564 where: short stacking energy: -132.269 Base-Backbone interact. energy: -0.008 local terms energy: -140.681500 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -48.016 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: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -492.777764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.777764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.048085 (E_RNA) where: Base-Base interactions energy: -355.200 where: short stacking energy: -143.603 Base-Backbone interact. energy: -0.024 local terms energy: -137.824808 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -501.540122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.540122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.941288 (E_RNA) where: Base-Base interactions energy: -355.273 where: short stacking energy: -134.332 Base-Backbone interact. energy: -0.593 local terms energy: -146.074868 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -477.501468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.501468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.062793 (E_RNA) where: Base-Base interactions energy: -345.086 where: short stacking energy: -129.522 Base-Backbone interact. energy: -0.007 local terms energy: -133.428157 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -404.676273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.676273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.990042 (E_RNA) where: Base-Base interactions energy: -281.763 where: short stacking energy: -103.453 Base-Backbone interact. energy: -0.252 local terms energy: -123.975862 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -552.966978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.966978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.254325 (E_RNA) where: Base-Base interactions energy: -385.391 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.000 local terms energy: -167.862678 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -547.393539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.393539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.534926 (E_RNA) where: Base-Base interactions energy: -387.442 where: short stacking energy: -157.387 Base-Backbone interact. energy: -0.002 local terms energy: -160.090238 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -537.216387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.216387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.372517 (E_RNA) where: Base-Base interactions energy: -377.060 where: short stacking energy: -146.165 Base-Backbone interact. energy: -0.289 local terms energy: -160.481711 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -526.523575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.523575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.685013 (E_RNA) where: Base-Base interactions energy: -371.390 where: short stacking energy: -145.732 Base-Backbone interact. energy: -0.004 local terms energy: -155.291147 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -510.092969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.092969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.863895 (E_RNA) where: Base-Base interactions energy: -367.473 where: short stacking energy: -142.745 Base-Backbone interact. energy: -0.001 local terms energy: -143.390614 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -45.730 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -517.786775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.786775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.013455 (E_RNA) where: Base-Base interactions energy: -364.877 where: short stacking energy: -135.192 Base-Backbone interact. energy: -0.002 local terms energy: -153.134495 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -46.707 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: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -488.456843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.456843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.066737 (E_RNA) where: Base-Base interactions energy: -356.239 where: short stacking energy: -132.195 Base-Backbone interact. energy: -0.008 local terms energy: -132.819959 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -44.089 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: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -507.255332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.255332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.971877 (E_RNA) where: Base-Base interactions energy: -350.979 where: short stacking energy: -136.188 Base-Backbone interact. energy: -0.113 local terms energy: -156.880464 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -46.369 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: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -455.997071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.997071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.510236 (E_RNA) where: Base-Base interactions energy: -346.174 where: short stacking energy: -127.554 Base-Backbone interact. energy: -0.109 local terms energy: -110.227324 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -38.938 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: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -387.056376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.056376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.920737 (E_RNA) where: Base-Base interactions energy: -283.715 where: short stacking energy: -99.909 Base-Backbone interact. energy: -0.062 local terms energy: -106.517828 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -28.711 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -555.291099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.291099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.069792 (E_RNA) where: Base-Base interactions energy: -382.034 where: short stacking energy: -154.279 Base-Backbone interact. energy: -0.000 local terms energy: -174.035190 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -49.868 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: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -544.757450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.757450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.968677 (E_RNA) where: Base-Base interactions energy: -379.185 where: short stacking energy: -150.344 Base-Backbone interact. energy: -0.001 local terms energy: -165.783336 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -539.127398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.127398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.350839 (E_RNA) where: Base-Base interactions energy: -378.414 where: short stacking energy: -145.838 Base-Backbone interact. energy: -0.002 local terms energy: -162.299082 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -526.028803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.028803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.291434 (E_RNA) where: Base-Base interactions energy: -374.811 where: short stacking energy: -143.152 Base-Backbone interact. energy: -0.052 local terms energy: -151.428706 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -512.916227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.916227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.203029 (E_RNA) where: Base-Base interactions energy: -359.915 where: short stacking energy: -140.231 Base-Backbone interact. energy: -0.161 local terms energy: -153.126872 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -517.544008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.544008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.744732 (E_RNA) where: Base-Base interactions energy: -370.455 where: short stacking energy: -146.330 Base-Backbone interact. energy: -0.009 local terms energy: -147.281445 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -512.656754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.656754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.175717 (E_RNA) where: Base-Base interactions energy: -372.790 where: short stacking energy: -151.351 Base-Backbone interact. energy: -0.001 local terms energy: -140.384043 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -10.869 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -51.099 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: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -496.972178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.972178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.510844 (E_RNA) where: Base-Base interactions energy: -358.625 where: short stacking energy: -138.673 Base-Backbone interact. energy: -0.159 local terms energy: -138.726273 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -45.815 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: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -469.413981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.413981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.172576 (E_RNA) where: Base-Base interactions energy: -334.641 where: short stacking energy: -128.390 Base-Backbone interact. energy: -0.100 local terms energy: -135.431712 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -42.282 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: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -404.659443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.659443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.417846 (E_RNA) where: Base-Base interactions energy: -288.985 where: short stacking energy: -103.729 Base-Backbone interact. energy: -0.576 local terms energy: -121.899088 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.042 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -553.399643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.399643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.558029 (E_RNA) where: Base-Base interactions energy: -391.220 where: short stacking energy: -157.277 Base-Backbone interact. energy: -0.000 local terms energy: -162.337271 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -52.576 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -548.848735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.848735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.940191 (E_RNA) where: Base-Base interactions energy: -387.019 where: short stacking energy: -149.551 Base-Backbone interact. energy: -0.291 local terms energy: -161.630339 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -50.502 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: 241 Temperature: 1.000000 Total energy: -536.806970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.806970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.121561 (E_RNA) where: Base-Base interactions energy: -380.032 where: short stacking energy: -146.629 Base-Backbone interact. energy: -0.020 local terms energy: -157.361718 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -526.988057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.988057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.019578 (E_RNA) where: Base-Base interactions energy: -369.792 where: short stacking energy: -143.770 Base-Backbone interact. energy: -0.007 local terms energy: -157.220408 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -504.614591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.614591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.952377 (E_RNA) where: Base-Base interactions energy: -370.878 where: short stacking energy: -147.171 Base-Backbone interact. energy: -0.002 local terms energy: -134.071962 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -502.958506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.958506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.243110 (E_RNA) where: Base-Base interactions energy: -364.372 where: short stacking energy: -139.090 Base-Backbone interact. energy: -0.008 local terms energy: -138.863705 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -44.422 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -501.335715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.335715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.072196 (E_RNA) where: Base-Base interactions energy: -368.397 where: short stacking energy: -143.431 Base-Backbone interact. energy: -0.238 local terms energy: -133.460609 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -43.589 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -491.682195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.682195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.355541 (E_RNA) where: Base-Base interactions energy: -360.701 where: short stacking energy: -141.832 Base-Backbone interact. energy: -0.001 local terms energy: -131.653817 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -478.216345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.216345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.563278 (E_RNA) where: Base-Base interactions energy: -340.740 where: short stacking energy: -130.849 Base-Backbone interact. energy: -0.003 local terms energy: -137.820362 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -43.578 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -422.294767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.294767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.693731 (E_RNA) where: Base-Base interactions energy: -299.268 where: short stacking energy: -106.791 Base-Backbone interact. energy: 0.476 local terms energy: -129.897020 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -30.522 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.996 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -547.623201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.623201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.793235 (E_RNA) where: Base-Base interactions energy: -383.985 where: short stacking energy: -151.802 Base-Backbone interact. energy: -0.003 local terms energy: -163.804916 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -49.670 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: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -553.749650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.749650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.130421 (E_RNA) where: Base-Base interactions energy: -391.204 where: short stacking energy: -157.858 Base-Backbone interact. energy: -0.001 local terms energy: -163.251062 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -524.799601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.799601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.058616 (E_RNA) where: Base-Base interactions energy: -365.021 where: short stacking energy: -135.772 Base-Backbone interact. energy: -0.322 local terms energy: -159.716087 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -46.751 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: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -528.161342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.161342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.794216 (E_RNA) where: Base-Base interactions energy: -374.323 where: short stacking energy: -146.826 Base-Backbone interact. energy: -0.001 local terms energy: -154.469973 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -46.456 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: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -504.360330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.360330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.728179 (E_RNA) where: Base-Base interactions energy: -366.675 where: short stacking energy: -139.570 Base-Backbone interact. energy: -0.002 local terms energy: -138.051281 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -45.949 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -508.607873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.607873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.877470 (E_RNA) where: Base-Base interactions energy: -366.686 where: short stacking energy: -141.585 Base-Backbone interact. energy: -0.002 local terms energy: -142.189732 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -47.066 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: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -499.024441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.024441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.336107 (E_RNA) where: Base-Base interactions energy: -360.504 where: short stacking energy: -140.539 Base-Backbone interact. energy: -0.361 local terms energy: -138.470945 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -513.138619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.138619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.471212 (E_RNA) where: Base-Base interactions energy: -360.420 where: short stacking energy: -141.521 Base-Backbone interact. energy: -0.216 local terms energy: -152.835643 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -480.358689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.358689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.202729 (E_RNA) where: Base-Base interactions energy: -349.029 where: short stacking energy: -136.031 Base-Backbone interact. energy: -0.020 local terms energy: -132.153511 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -411.202270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.202270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.800718 (E_RNA) where: Base-Base interactions energy: -296.527 where: short stacking energy: -106.635 Base-Backbone interact. energy: 0.552 local terms energy: -116.825791 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -553.179325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.179325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.266308 (E_RNA) where: Base-Base interactions energy: -382.802 where: short stacking energy: -151.655 Base-Backbone interact. energy: -0.005 local terms energy: -170.458826 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -51.630 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: 243 Temperature: 0.950000 Total energy: -542.548524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.548524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.812924 (E_RNA) where: Base-Base interactions energy: -390.588 where: short stacking energy: -158.274 Base-Backbone interact. energy: -0.001 local terms energy: -152.224165 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -541.266895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.266895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.498189 (E_RNA) where: Base-Base interactions energy: -384.377 where: short stacking energy: -153.304 Base-Backbone interact. energy: -0.003 local terms energy: -157.117471 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -514.549114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.549114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.002961 (E_RNA) where: Base-Base interactions energy: -369.563 where: short stacking energy: -142.898 Base-Backbone interact. energy: -0.303 local terms energy: -145.137010 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -46.335 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: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -513.059884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.059884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.133176 (E_RNA) where: Base-Base interactions energy: -369.524 where: short stacking energy: -144.321 Base-Backbone interact. energy: -0.013 local terms energy: -143.595415 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -45.977 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: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -507.070772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.070772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.612815 (E_RNA) where: Base-Base interactions energy: -371.500 where: short stacking energy: -151.357 Base-Backbone interact. energy: -0.005 local terms energy: -136.108559 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -42.139 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -504.145474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.145474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.718340 (E_RNA) where: Base-Base interactions energy: -362.090 where: short stacking energy: -144.386 Base-Backbone interact. energy: -0.002 local terms energy: -142.805228 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.573 (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: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -508.800028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.800028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.079193 (E_RNA) where: Base-Base interactions energy: -374.042 where: short stacking energy: -151.887 Base-Backbone interact. energy: -0.124 local terms energy: -134.912658 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -485.365439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.365439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.043798 (E_RNA) where: Base-Base interactions energy: -341.655 where: short stacking energy: -124.931 Base-Backbone interact. energy: -0.002 local terms energy: -144.387134 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -406.303936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.303936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.064836 (E_RNA) where: Base-Base interactions energy: -301.067 where: short stacking energy: -103.724 Base-Backbone interact. energy: -0.386 local terms energy: -106.480663 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -29.108 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -545.589689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.589689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.216377 (E_RNA) where: Base-Base interactions energy: -379.852 where: short stacking energy: -152.643 Base-Backbone interact. energy: -0.245 local terms energy: -166.119787 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -48.755 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: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -548.436452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.436452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.744841 (E_RNA) where: Base-Base interactions energy: -385.398 where: short stacking energy: -151.613 Base-Backbone interact. energy: -0.006 local terms energy: -163.341019 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -48.574 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: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -527.106857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.106857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.494269 (E_RNA) where: Base-Base interactions energy: -368.482 where: short stacking energy: -141.043 Base-Backbone interact. energy: -0.576 local terms energy: -158.502645 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.387 (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: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -523.806551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.806551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.084533 (E_RNA) where: Base-Base interactions energy: -362.306 where: short stacking energy: -140.146 Base-Backbone interact. energy: -0.003 local terms energy: -161.775614 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -510.677210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.677210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.435234 (E_RNA) where: Base-Base interactions energy: -377.120 where: short stacking energy: -143.954 Base-Backbone interact. energy: -0.023 local terms energy: -134.292231 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -44.294 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -493.166095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.166095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.344344 (E_RNA) where: Base-Base interactions energy: -345.107 where: short stacking energy: -129.146 Base-Backbone interact. energy: -0.356 local terms energy: -147.881232 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -43.300 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: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -501.145296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.145296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.755430 (E_RNA) where: Base-Base interactions energy: -349.799 where: short stacking energy: -137.710 Base-Backbone interact. energy: -0.006 local terms energy: -151.950660 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -43.354 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: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -489.070953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.070953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.890159 (E_RNA) where: Base-Base interactions energy: -354.549 where: short stacking energy: -134.565 Base-Backbone interact. energy: -0.052 local terms energy: -135.288992 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -481.426201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.426201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.788100 (E_RNA) where: Base-Base interactions energy: -350.711 where: short stacking energy: -134.469 Base-Backbone interact. energy: -0.006 local terms energy: -131.071777 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -400.373738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.373738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.258068 (E_RNA) where: Base-Base interactions energy: -310.345 where: short stacking energy: -117.159 Base-Backbone interact. energy: 0.948 local terms energy: -94.824354 where: bonds (distance) C4'-P energy: -2.831 bonds (distance) P-C4' energy: -11.047 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.964 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -548.396675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.396675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.535025 (E_RNA) where: Base-Base interactions energy: -380.647 where: short stacking energy: -146.967 Base-Backbone interact. energy: -0.048 local terms energy: -167.840401 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -542.500815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.500815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.786873 (E_RNA) where: Base-Base interactions energy: -382.608 where: short stacking energy: -156.222 Base-Backbone interact. energy: -0.001 local terms energy: -160.178405 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -522.057934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.057934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.689822 (E_RNA) where: Base-Base interactions energy: -374.065 where: short stacking energy: -145.312 Base-Backbone interact. energy: -0.005 local terms energy: -148.619858 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -47.180 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: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -525.912898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.912898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.639439 (E_RNA) where: Base-Base interactions energy: -366.829 where: short stacking energy: -147.819 Base-Backbone interact. energy: 1.370 local terms energy: -161.432853 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -526.397525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.397525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.463622 (E_RNA) where: Base-Base interactions energy: -381.101 where: short stacking energy: -146.928 Base-Backbone interact. energy: -0.124 local terms energy: -147.640087 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.401 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -505.411369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.411369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.749996 (E_RNA) where: Base-Base interactions energy: -360.104 where: short stacking energy: -135.755 Base-Backbone interact. energy: -0.002 local terms energy: -145.643674 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -44.813 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -485.250706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.250706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.429288 (E_RNA) where: Base-Base interactions energy: -357.844 where: short stacking energy: -134.462 Base-Backbone interact. energy: -0.011 local terms energy: -127.573801 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -495.710126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.710126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.192672 (E_RNA) where: Base-Base interactions energy: -363.117 where: short stacking energy: -137.516 Base-Backbone interact. energy: -0.527 local terms energy: -132.548762 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -45.418 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: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -488.949019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.949019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.587223 (E_RNA) where: Base-Base interactions energy: -360.930 where: short stacking energy: -144.372 Base-Backbone interact. energy: -0.222 local terms energy: -128.434664 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -395.071906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.071906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.540441 (E_RNA) where: Base-Base interactions energy: -294.818 where: short stacking energy: -107.632 Base-Backbone interact. energy: 1.766 local terms energy: -104.819155 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -27.919 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -550.568428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.568428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.730167 (E_RNA) where: Base-Base interactions energy: -388.938 where: short stacking energy: -154.316 Base-Backbone interact. energy: -0.000 local terms energy: -161.791733 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -49.959 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: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -547.686419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.686419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.958536 (E_RNA) where: Base-Base interactions energy: -387.416 where: short stacking energy: -153.790 Base-Backbone interact. energy: -0.124 local terms energy: -160.418626 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -49.447 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: 246 Temperature: 1.000000 Total energy: -533.776544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.776544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.956359 (E_RNA) where: Base-Base interactions energy: -375.423 where: short stacking energy: -147.917 Base-Backbone interact. energy: -0.005 local terms energy: -158.604412 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -520.756083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.756083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.224849 (E_RNA) where: Base-Base interactions energy: -373.657 where: short stacking energy: -145.690 Base-Backbone interact. energy: -0.003 local terms energy: -147.974397 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -502.741367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.741367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.574609 (E_RNA) where: Base-Base interactions energy: -353.182 where: short stacking energy: -136.703 Base-Backbone interact. energy: -0.024 local terms energy: -150.369125 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -501.168863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.168863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.523772 (E_RNA) where: Base-Base interactions energy: -357.255 where: short stacking energy: -139.559 Base-Backbone interact. energy: -0.009 local terms energy: -144.260490 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -491.798394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.798394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.613150 (E_RNA) where: Base-Base interactions energy: -345.606 where: short stacking energy: -135.967 Base-Backbone interact. energy: -0.153 local terms energy: -146.854950 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -44.827 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: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -500.178552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.178552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.472500 (E_RNA) where: Base-Base interactions energy: -355.795 where: short stacking energy: -142.078 Base-Backbone interact. energy: -0.093 local terms energy: -144.584129 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -48.084 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: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -486.042538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.042538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.547423 (E_RNA) where: Base-Base interactions energy: -344.298 where: short stacking energy: -125.217 Base-Backbone interact. energy: -0.251 local terms energy: -141.998119 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -44.330 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: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -389.792573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.792573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.928525 (E_RNA) where: Base-Base interactions energy: -268.438 where: short stacking energy: -96.767 Base-Backbone interact. energy: 0.466 local terms energy: -125.967350 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -541.118559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.118559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.303650 (E_RNA) where: Base-Base interactions energy: -377.167 where: short stacking energy: -145.367 Base-Backbone interact. energy: -0.001 local terms energy: -164.136108 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -47.795 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: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -542.213308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.213308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.231631 (E_RNA) where: Base-Base interactions energy: -384.736 where: short stacking energy: -146.995 Base-Backbone interact. energy: -0.042 local terms energy: -157.453869 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -530.645664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.645664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.355043 (E_RNA) where: Base-Base interactions energy: -380.555 where: short stacking energy: -150.080 Base-Backbone interact. energy: -0.001 local terms energy: -151.174839 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.709 (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: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -510.614111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.614111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.132992 (E_RNA) where: Base-Base interactions energy: -369.158 where: short stacking energy: -138.977 Base-Backbone interact. energy: -0.001 local terms energy: -141.974421 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -46.093 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: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -514.306701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.306701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.766185 (E_RNA) where: Base-Base interactions energy: -349.949 where: short stacking energy: -135.364 Base-Backbone interact. energy: -0.148 local terms energy: -164.669004 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -507.835402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.835402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.231071 (E_RNA) where: Base-Base interactions energy: -362.894 where: short stacking energy: -139.304 Base-Backbone interact. energy: -0.027 local terms energy: -145.310000 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -47.396 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: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -502.925805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.925805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.481003 (E_RNA) where: Base-Base interactions energy: -351.461 where: short stacking energy: -134.663 Base-Backbone interact. energy: 0.716 local terms energy: -152.735826 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -43.621 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: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -497.903849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.903849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.260854 (E_RNA) where: Base-Base interactions energy: -364.436 where: short stacking energy: -139.545 Base-Backbone interact. energy: -0.036 local terms energy: -133.892029 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -477.815945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.815945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.066295 (E_RNA) where: Base-Base interactions energy: -334.334 where: short stacking energy: -131.523 Base-Backbone interact. energy: -0.002 local terms energy: -144.730051 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -401.056691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.056691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.328946 (E_RNA) where: Base-Base interactions energy: -296.107 where: short stacking energy: -108.427 Base-Backbone interact. energy: -0.214 local terms energy: -106.007973 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -32.897 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -551.899243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.899243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.106839 (E_RNA) where: Base-Base interactions energy: -383.916 where: short stacking energy: -145.756 Base-Backbone interact. energy: -0.004 local terms energy: -168.186333 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -49.530 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: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -534.834428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.834428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.842740 (E_RNA) where: Base-Base interactions energy: -386.423 where: short stacking energy: -145.487 Base-Backbone interact. energy: -0.237 local terms energy: -148.830062 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -542.518396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.518396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.237147 (E_RNA) where: Base-Base interactions energy: -373.130 where: short stacking energy: -143.865 Base-Backbone interact. energy: -0.158 local terms energy: -170.324269 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -522.719392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.719392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.160943 (E_RNA) where: Base-Base interactions energy: -372.490 where: short stacking energy: -150.987 Base-Backbone interact. energy: -0.074 local terms energy: -150.597215 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -47.029 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: 248 Temperature: 1.100000 Total energy: -515.059448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.059448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.288313 (E_RNA) where: Base-Base interactions energy: -359.712 where: short stacking energy: -143.847 Base-Backbone interact. energy: -0.072 local terms energy: -155.504390 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -49.125 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: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -507.434136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.434136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.818309 (E_RNA) where: Base-Base interactions energy: -358.833 where: short stacking energy: -139.647 Base-Backbone interact. energy: -0.002 local terms energy: -149.988910 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: 0.384 (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: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -497.738536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.738536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.200096 (E_RNA) where: Base-Base interactions energy: -356.369 where: short stacking energy: -138.829 Base-Backbone interact. energy: -0.001 local terms energy: -141.830497 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -44.144 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: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -485.983306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.983306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.390687 (E_RNA) where: Base-Base interactions energy: -342.623 where: short stacking energy: -127.817 Base-Backbone interact. energy: -0.005 local terms energy: -143.762051 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -44.737 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -485.125041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.125041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.573281 (E_RNA) where: Base-Base interactions energy: -340.756 where: short stacking energy: -130.824 Base-Backbone interact. energy: 0.869 local terms energy: -145.686811 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -411.171826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.171826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.914368 (E_RNA) where: Base-Base interactions energy: -306.921 where: short stacking energy: -110.436 Base-Backbone interact. energy: 1.534 local terms energy: -106.631909 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -32.732 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -542.231435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.231435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.438229 (E_RNA) where: Base-Base interactions energy: -376.819 where: short stacking energy: -144.262 Base-Backbone interact. energy: -0.001 local terms energy: -167.402690 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -548.024896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.024896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.205305 (E_RNA) where: Base-Base interactions energy: -383.284 where: short stacking energy: -149.029 Base-Backbone interact. energy: 1.566 local terms energy: -167.658477 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -533.835226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.835226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.280604 (E_RNA) where: Base-Base interactions energy: -376.430 where: short stacking energy: -149.046 Base-Backbone interact. energy: -0.009 local terms energy: -157.841642 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -50.663 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: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -518.806336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.806336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.204091 (E_RNA) where: Base-Base interactions energy: -360.159 where: short stacking energy: -138.069 Base-Backbone interact. energy: -0.063 local terms energy: -158.982339 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -49.704 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: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -529.205778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.205778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.799178 (E_RNA) where: Base-Base interactions energy: -377.658 where: short stacking energy: -145.025 Base-Backbone interact. energy: -0.089 local terms energy: -152.052842 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -48.958 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: 249 Temperature: 1.150000 Total energy: -485.231784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.231784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.642911 (E_RNA) where: Base-Base interactions energy: -354.765 where: short stacking energy: -138.757 Base-Backbone interact. energy: -0.006 local terms energy: -130.938159 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -508.291477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.291477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.464513 (E_RNA) where: Base-Base interactions energy: -364.845 where: short stacking energy: -138.696 Base-Backbone interact. energy: -0.001 local terms energy: -143.617923 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -483.424185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.424185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.273336 (E_RNA) where: Base-Base interactions energy: -338.313 where: short stacking energy: -123.861 Base-Backbone interact. energy: -0.090 local terms energy: -145.870495 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -44.869 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: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -482.443051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.443051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.987585 (E_RNA) where: Base-Base interactions energy: -346.020 where: short stacking energy: -129.314 Base-Backbone interact. energy: -0.001 local terms energy: -137.112806 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -421.155536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.155536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.135385 (E_RNA) where: Base-Base interactions energy: -290.872 where: short stacking energy: -111.799 Base-Backbone interact. energy: -0.123 local terms energy: -133.141236 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -544.581836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.581836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.958663 (E_RNA) where: Base-Base interactions energy: -377.459 where: short stacking energy: -147.999 Base-Backbone interact. energy: -0.015 local terms energy: -167.637496 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -535.663515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.663515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.838802 (E_RNA) where: Base-Base interactions energy: -380.968 where: short stacking energy: -148.519 Base-Backbone interact. energy: -0.001 local terms energy: -155.395496 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -527.547073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.547073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.839923 (E_RNA) where: Base-Base interactions energy: -381.941 where: short stacking energy: -152.273 Base-Backbone interact. energy: -0.001 local terms energy: -145.897809 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -45.820 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: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -530.266702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.266702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.308636 (E_RNA) where: Base-Base interactions energy: -377.252 where: short stacking energy: -149.535 Base-Backbone interact. energy: -0.286 local terms energy: -152.770324 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -523.405657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.405657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.829205 (E_RNA) where: Base-Base interactions energy: -368.236 where: short stacking energy: -141.616 Base-Backbone interact. energy: -0.001 local terms energy: -155.592870 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -489.738941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.738941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.106270 (E_RNA) where: Base-Base interactions energy: -363.966 where: short stacking energy: -135.024 Base-Backbone interact. energy: 1.231 local terms energy: -127.371893 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -42.691 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: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -497.128829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.128829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.811873 (E_RNA) where: Base-Base interactions energy: -354.086 where: short stacking energy: -136.555 Base-Backbone interact. energy: -0.332 local terms energy: -143.394328 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -473.829125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.829125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.277643 (E_RNA) where: Base-Base interactions energy: -338.780 where: short stacking energy: -128.111 Base-Backbone interact. energy: -0.012 local terms energy: -135.485107 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -423.626395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.626395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.957971 (E_RNA) where: Base-Base interactions energy: -309.131 where: short stacking energy: -117.330 Base-Backbone interact. energy: 0.095 local terms energy: -116.921709 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -474.469342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.469342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.027454 (E_RNA) where: Base-Base interactions energy: -345.892 where: short stacking energy: -135.725 Base-Backbone interact. energy: -0.002 local terms energy: -129.990075 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -43.763 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -556.573665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.573665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.651658 (E_RNA) where: Base-Base interactions energy: -389.879 where: short stacking energy: -156.594 Base-Backbone interact. energy: -0.001 local terms energy: -167.220620 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -547.682362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.682362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.703995 (E_RNA) where: Base-Base interactions energy: -384.258 where: short stacking energy: -147.971 Base-Backbone interact. energy: -0.002 local terms energy: -163.443995 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -535.678174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.678174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.791869 (E_RNA) where: Base-Base interactions energy: -378.527 where: short stacking energy: -144.094 Base-Backbone interact. energy: -0.317 local terms energy: -156.947849 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -47.707 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: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -539.322095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.322095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.611231 (E_RNA) where: Base-Base interactions energy: -380.039 where: short stacking energy: -150.415 Base-Backbone interact. energy: -0.001 local terms energy: -159.571566 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -50.033 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: 251 Temperature: 1.100000 Total energy: -511.959449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.959449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.496726 (E_RNA) where: Base-Base interactions energy: -366.644 where: short stacking energy: -146.135 Base-Backbone interact. energy: -0.045 local terms energy: -146.786045 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -502.474670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.474670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.138666 (E_RNA) where: Base-Base interactions energy: -357.102 where: short stacking energy: -138.449 Base-Backbone interact. energy: -0.009 local terms energy: -146.027914 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -486.579261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.579261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.021370 (E_RNA) where: Base-Base interactions energy: -349.764 where: short stacking energy: -133.641 Base-Backbone interact. energy: -0.031 local terms energy: -137.337951 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -480.494774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.494774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.835393 (E_RNA) where: Base-Base interactions energy: -348.883 where: short stacking energy: -135.280 Base-Backbone interact. energy: -0.005 local terms energy: -132.365240 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -430.430754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.430754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.354955 (E_RNA) where: Base-Base interactions energy: -316.331 where: short stacking energy: -125.605 Base-Backbone interact. energy: 0.231 local terms energy: -118.255425 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -35.580 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -455.969495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.969495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.719507 (E_RNA) where: Base-Base interactions energy: -321.946 where: short stacking energy: -125.480 Base-Backbone interact. energy: -0.101 local terms energy: -138.672674 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -548.762392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.762392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.058954 (E_RNA) where: Base-Base interactions energy: -380.986 where: short stacking energy: -153.179 Base-Backbone interact. energy: -0.000 local terms energy: -168.072544 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -538.430147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.430147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.710358 (E_RNA) where: Base-Base interactions energy: -391.774 where: short stacking energy: -156.713 Base-Backbone interact. energy: -0.014 local terms energy: -148.413021 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -533.383946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.383946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.415970 (E_RNA) where: Base-Base interactions energy: -380.974 where: short stacking energy: -144.327 Base-Backbone interact. energy: -0.001 local terms energy: -152.534235 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -527.914436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.914436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.578725 (E_RNA) where: Base-Base interactions energy: -368.050 where: short stacking energy: -143.598 Base-Backbone interact. energy: -0.071 local terms energy: -160.458292 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -48.184 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: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -511.459047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.459047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.815284 (E_RNA) where: Base-Base interactions energy: -363.052 where: short stacking energy: -134.998 Base-Backbone interact. energy: -0.008 local terms energy: -148.755863 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -512.766272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.766272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.882062 (E_RNA) where: Base-Base interactions energy: -368.326 where: short stacking energy: -146.039 Base-Backbone interact. energy: -0.010 local terms energy: -144.546332 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -45.872 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: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -502.329945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.329945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.723223 (E_RNA) where: Base-Base interactions energy: -355.535 where: short stacking energy: -141.663 Base-Backbone interact. energy: -0.004 local terms energy: -147.729255 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -475.221069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.221069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.441316 (E_RNA) where: Base-Base interactions energy: -353.361 where: short stacking energy: -133.389 Base-Backbone interact. energy: -0.064 local terms energy: -122.255867 where: bonds (distance) C4'-P energy: -10.995 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -44.284 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -479.841569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.841569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.442246 (E_RNA) where: Base-Base interactions energy: -355.384 where: short stacking energy: -135.306 Base-Backbone interact. energy: -0.004 local terms energy: -126.030666 where: bonds (distance) C4'-P energy: -11.241 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -414.965144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.965144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.792307 (E_RNA) where: Base-Base interactions energy: -294.860 where: short stacking energy: -111.233 Base-Backbone interact. energy: -0.226 local terms energy: -123.802649 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -550.214227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.214227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.482345 (E_RNA) where: Base-Base interactions energy: -382.925 where: short stacking energy: -154.068 Base-Backbone interact. energy: -0.011 local terms energy: -167.546916 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -535.272618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.272618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.767973 (E_RNA) where: Base-Base interactions energy: -377.369 where: short stacking energy: -147.791 Base-Backbone interact. energy: -0.009 local terms energy: -158.713340 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -536.592122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.592122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.697053 (E_RNA) where: Base-Base interactions energy: -382.482 where: short stacking energy: -147.534 Base-Backbone interact. energy: -0.145 local terms energy: -154.443488 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -517.544039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.544039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.643183 (E_RNA) where: Base-Base interactions energy: -368.258 where: short stacking energy: -140.028 Base-Backbone interact. energy: -0.002 local terms energy: -151.052059 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -517.771923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.771923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.971472 (E_RNA) where: Base-Base interactions energy: -366.305 where: short stacking energy: -143.811 Base-Backbone interact. energy: -0.001 local terms energy: -151.665254 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -46.659 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: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -503.800613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.800613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.089716 (E_RNA) where: Base-Base interactions energy: -350.570 where: short stacking energy: -138.309 Base-Backbone interact. energy: -0.002 local terms energy: -153.517665 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -43.846 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -498.347977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.347977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.821657 (E_RNA) where: Base-Base interactions energy: -360.162 where: short stacking energy: -144.562 Base-Backbone interact. energy: -0.336 local terms energy: -139.645762 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -481.264381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.264381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.737279 (E_RNA) where: Base-Base interactions energy: -367.567 where: short stacking energy: -143.999 Base-Backbone interact. energy: -0.221 local terms energy: -115.690848 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -485.332784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.332784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.096141 (E_RNA) where: Base-Base interactions energy: -342.134 where: short stacking energy: -133.482 Base-Backbone interact. energy: -0.001 local terms energy: -144.492228 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -416.470852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.470852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.232799 (E_RNA) where: Base-Base interactions energy: -309.649 where: short stacking energy: -110.744 Base-Backbone interact. energy: -1.512 local terms energy: -113.793727 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -35.030 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.722 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -541.047341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.047341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.230570 (E_RNA) where: Base-Base interactions energy: -382.579 where: short stacking energy: -152.254 Base-Backbone interact. energy: -0.106 local terms energy: -159.005982 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -547.340254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.340254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.723478 (E_RNA) where: Base-Base interactions energy: -379.741 where: short stacking energy: -154.543 Base-Backbone interact. energy: -0.239 local terms energy: -167.743118 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -525.824064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.824064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.041047 (E_RNA) where: Base-Base interactions energy: -379.195 where: short stacking energy: -151.292 Base-Backbone interact. energy: -0.007 local terms energy: -146.839205 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -519.000074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.000074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.082876 (E_RNA) where: Base-Base interactions energy: -372.509 where: short stacking energy: -140.592 Base-Backbone interact. energy: -0.011 local terms energy: -147.705850 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -524.267045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.267045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.279618 (E_RNA) where: Base-Base interactions energy: -373.653 where: short stacking energy: -146.365 Base-Backbone interact. energy: -0.004 local terms energy: -151.622587 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -508.557265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.557265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.840061 (E_RNA) where: Base-Base interactions energy: -366.516 where: short stacking energy: -136.585 Base-Backbone interact. energy: -0.139 local terms energy: -142.184993 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -512.605054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.605054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.858591 (E_RNA) where: Base-Base interactions energy: -360.928 where: short stacking energy: -146.835 Base-Backbone interact. energy: -0.004 local terms energy: -151.927283 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -489.631544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.631544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.853436 (E_RNA) where: Base-Base interactions energy: -343.618 where: short stacking energy: -123.662 Base-Backbone interact. energy: -0.159 local terms energy: -148.709178 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.633 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -473.572792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.572792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.629469 (E_RNA) where: Base-Base interactions energy: -341.811 where: short stacking energy: -134.400 Base-Backbone interact. energy: -0.006 local terms energy: -132.812217 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -424.337028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.337028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.142500 (E_RNA) where: Base-Base interactions energy: -301.253 where: short stacking energy: -113.143 Base-Backbone interact. energy: -0.483 local terms energy: -129.300328 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -546.721889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.721889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.804108 (E_RNA) where: Base-Base interactions energy: -386.080 where: short stacking energy: -151.394 Base-Backbone interact. energy: -0.001 local terms energy: -160.723709 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -50.212 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: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -546.577878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.577878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.967187 (E_RNA) where: Base-Base interactions energy: -389.137 where: short stacking energy: -152.612 Base-Backbone interact. energy: -0.003 local terms energy: -157.827515 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -523.868715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.868715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.005205 (E_RNA) where: Base-Base interactions energy: -375.951 where: short stacking energy: -148.343 Base-Backbone interact. energy: -0.001 local terms energy: -148.052952 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -47.426 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: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -518.264176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.264176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.493401 (E_RNA) where: Base-Base interactions energy: -373.787 where: short stacking energy: -142.898 Base-Backbone interact. energy: -0.004 local terms energy: -144.993008 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -515.442245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.442245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.819838 (E_RNA) where: Base-Base interactions energy: -370.522 where: short stacking energy: -143.574 Base-Backbone interact. energy: -0.006 local terms energy: -146.296936 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -43.141 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -501.923490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.923490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.254244 (E_RNA) where: Base-Base interactions energy: -358.879 where: short stacking energy: -139.917 Base-Backbone interact. energy: -0.153 local terms energy: -143.222661 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -48.040 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: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -501.964921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.964921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.727232 (E_RNA) where: Base-Base interactions energy: -358.328 where: short stacking energy: -144.068 Base-Backbone interact. energy: -0.045 local terms energy: -144.354010 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -492.083714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.083714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.354072 (E_RNA) where: Base-Base interactions energy: -345.160 where: short stacking energy: -133.444 Base-Backbone interact. energy: -0.074 local terms energy: -147.119457 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -45.588 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: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -468.540396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.540396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.627072 (E_RNA) where: Base-Base interactions energy: -343.492 where: short stacking energy: -128.639 Base-Backbone interact. energy: 2.602 local terms energy: -128.737187 where: bonds (distance) C4'-P energy: -11.133 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -449.045608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.045608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.247956 (E_RNA) where: Base-Base interactions energy: -334.528 where: short stacking energy: -124.662 Base-Backbone interact. energy: 5.561 local terms energy: -121.281437 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -36.279 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: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -534.430657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.430657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.557511 (E_RNA) where: Base-Base interactions energy: -376.479 where: short stacking energy: -144.336 Base-Backbone interact. energy: 1.203 local terms energy: -159.281984 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -540.529600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.529600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.923758 (E_RNA) where: Base-Base interactions energy: -377.131 where: short stacking energy: -145.912 Base-Backbone interact. energy: -0.000 local terms energy: -163.792702 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -48.474 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: 256 Temperature: 1.000000 Total energy: -531.082009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.082009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.250828 (E_RNA) where: Base-Base interactions energy: -379.522 where: short stacking energy: -149.894 Base-Backbone interact. energy: -0.005 local terms energy: -151.723979 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -546.178565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.178565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.518631 (E_RNA) where: Base-Base interactions energy: -379.692 where: short stacking energy: -147.630 Base-Backbone interact. energy: -0.016 local terms energy: -167.022172 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -521.416420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.416420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.684938 (E_RNA) where: Base-Base interactions energy: -377.222 where: short stacking energy: -150.150 Base-Backbone interact. energy: -0.002 local terms energy: -145.061447 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -521.246319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.246319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.545139 (E_RNA) where: Base-Base interactions energy: -371.500 where: short stacking energy: -147.064 Base-Backbone interact. energy: -0.533 local terms energy: -149.512002 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -506.831875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.831875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.500363 (E_RNA) where: Base-Base interactions energy: -359.709 where: short stacking energy: -137.729 Base-Backbone interact. energy: -0.029 local terms energy: -148.709663 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -491.503355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.503355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.883716 (E_RNA) where: Base-Base interactions energy: -346.998 where: short stacking energy: -138.080 Base-Backbone interact. energy: -0.027 local terms energy: -144.859321 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -47.364 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: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -449.851354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.851354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.440435 (E_RNA) where: Base-Base interactions energy: -313.620 where: short stacking energy: -124.464 Base-Backbone interact. energy: -0.004 local terms energy: -139.815878 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -425.593864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.593864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.461669 (E_RNA) where: Base-Base interactions energy: -297.180 where: short stacking energy: -121.331 Base-Backbone interact. energy: 0.331 local terms energy: -129.612921 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -547.276280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.276280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.506599 (E_RNA) where: Base-Base interactions energy: -378.204 where: short stacking energy: -146.915 Base-Backbone interact. energy: -0.661 local terms energy: -168.640968 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -546.024510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.024510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.136605 (E_RNA) where: Base-Base interactions energy: -388.943 where: short stacking energy: -155.914 Base-Backbone interact. energy: -0.069 local terms energy: -157.124804 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -49.080 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: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -527.015597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.015597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.153677 (E_RNA) where: Base-Base interactions energy: -377.942 where: short stacking energy: -152.775 Base-Backbone interact. energy: -0.088 local terms energy: -149.123676 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -45.656 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: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -531.768089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.768089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.887330 (E_RNA) where: Base-Base interactions energy: -371.813 where: short stacking energy: -147.385 Base-Backbone interact. energy: -0.166 local terms energy: -159.907766 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -521.378537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.378537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.765591 (E_RNA) where: Base-Base interactions energy: -376.663 where: short stacking energy: -151.406 Base-Backbone interact. energy: -0.001 local terms energy: -147.995366 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.894 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -510.522860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.522860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.928647 (E_RNA) where: Base-Base interactions energy: -359.769 where: short stacking energy: -138.508 Base-Backbone interact. energy: -0.051 local terms energy: -151.595779 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -500.692763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.692763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.162819 (E_RNA) where: Base-Base interactions energy: -356.169 where: short stacking energy: -132.501 Base-Backbone interact. energy: -0.001 local terms energy: -144.992473 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -509.157379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.157379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.411190 (E_RNA) where: Base-Base interactions energy: -376.829 where: short stacking energy: -147.590 Base-Backbone interact. energy: -0.046 local terms energy: -132.536063 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -48.451 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: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -463.414219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.414219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.221101 (E_RNA) where: Base-Base interactions energy: -328.751 where: short stacking energy: -122.362 Base-Backbone interact. energy: -0.011 local terms energy: -135.458525 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -41.037 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: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -418.973910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.973910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.273471 (E_RNA) where: Base-Base interactions energy: -305.226 where: short stacking energy: -116.167 Base-Backbone interact. energy: 4.867 local terms energy: -122.184712 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -32.323 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -551.546357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.546357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.990548 (E_RNA) where: Base-Base interactions energy: -379.799 where: short stacking energy: -149.250 Base-Backbone interact. energy: -0.005 local terms energy: -172.186740 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -542.149853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.149853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.330880 (E_RNA) where: Base-Base interactions energy: -382.908 where: short stacking energy: -147.747 Base-Backbone interact. energy: -0.001 local terms energy: -159.422150 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -47.907 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: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -535.942219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.942219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.456023 (E_RNA) where: Base-Base interactions energy: -379.387 where: short stacking energy: -153.396 Base-Backbone interact. energy: -0.007 local terms energy: -157.061632 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -519.759520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.759520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.200713 (E_RNA) where: Base-Base interactions energy: -371.437 where: short stacking energy: -146.994 Base-Backbone interact. energy: -0.010 local terms energy: -148.788598 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -526.083409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.083409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.682026 (E_RNA) where: Base-Base interactions energy: -362.150 where: short stacking energy: -147.647 Base-Backbone interact. energy: -0.023 local terms energy: -164.509050 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -516.932854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.932854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.646298 (E_RNA) where: Base-Base interactions energy: -374.810 where: short stacking energy: -148.511 Base-Backbone interact. energy: -0.626 local terms energy: -142.209749 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -49.045 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: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -508.216967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.216967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.509684 (E_RNA) where: Base-Base interactions energy: -356.335 where: short stacking energy: -146.225 Base-Backbone interact. energy: -0.001 local terms energy: -152.173425 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -493.979525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.979525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.229484 (E_RNA) where: Base-Base interactions energy: -358.750 where: short stacking energy: -138.579 Base-Backbone interact. energy: -0.067 local terms energy: -135.411863 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -44.744 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -491.180714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.180714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.493948 (E_RNA) where: Base-Base interactions energy: -347.118 where: short stacking energy: -131.216 Base-Backbone interact. energy: -0.004 local terms energy: -144.371543 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -43.992 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: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -417.987351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.987351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.533280 (E_RNA) where: Base-Base interactions energy: -315.237 where: short stacking energy: -111.237 Base-Backbone interact. energy: 0.377 local terms energy: -106.672772 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -31.156 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: 259 Temperature: 0.900000 Total energy: -550.550436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.550436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.861846 (E_RNA) where: Base-Base interactions energy: -381.374 where: short stacking energy: -152.925 Base-Backbone interact. energy: -0.002 local terms energy: -169.486204 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -53.331 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: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -540.010514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.010514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.110710 (E_RNA) where: Base-Base interactions energy: -376.393 where: short stacking energy: -148.938 Base-Backbone interact. energy: -0.043 local terms energy: -163.674702 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -541.803043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.803043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.017104 (E_RNA) where: Base-Base interactions energy: -382.173 where: short stacking energy: -154.122 Base-Backbone interact. energy: -0.002 local terms energy: -159.842246 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -50.723 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: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -526.194297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.194297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.550906 (E_RNA) where: Base-Base interactions energy: -365.222 where: short stacking energy: -142.250 Base-Backbone interact. energy: -0.001 local terms energy: -161.857617 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -520.016561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.016561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.685724 (E_RNA) where: Base-Base interactions energy: -369.356 where: short stacking energy: -144.456 Base-Backbone interact. energy: 1.112 local terms energy: -152.829315 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -512.396391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.396391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.696832 (E_RNA) where: Base-Base interactions energy: -365.994 where: short stacking energy: -137.312 Base-Backbone interact. energy: -0.001 local terms energy: -146.701635 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -501.180894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.180894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.510058 (E_RNA) where: Base-Base interactions energy: -368.486 where: short stacking energy: -138.896 Base-Backbone interact. energy: -0.007 local terms energy: -133.016996 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -44.537 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -492.326402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.326402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.956306 (E_RNA) where: Base-Base interactions energy: -349.568 where: short stacking energy: -134.872 Base-Backbone interact. energy: -0.522 local terms energy: -142.873564 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -488.862727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.862727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.306498 (E_RNA) where: Base-Base interactions energy: -351.493 where: short stacking energy: -134.717 Base-Backbone interact. energy: -0.001 local terms energy: -137.811642 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -415.131264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.131264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.704222 (E_RNA) where: Base-Base interactions energy: -310.913 where: short stacking energy: -114.745 Base-Backbone interact. energy: 0.148 local terms energy: -104.938654 where: bonds (distance) C4'-P energy: -10.952 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -30.197 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: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -554.739266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.739266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.186270 (E_RNA) where: Base-Base interactions energy: -390.367 where: short stacking energy: -151.874 Base-Backbone interact. energy: -0.008 local terms energy: -164.811493 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -533.068656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.068656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.530746 (E_RNA) where: Base-Base interactions energy: -376.291 where: short stacking energy: -145.960 Base-Backbone interact. energy: 1.027 local terms energy: -158.266720 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -539.744593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.744593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.024454 (E_RNA) where: Base-Base interactions energy: -388.230 where: short stacking energy: -151.404 Base-Backbone interact. energy: -0.168 local terms energy: -151.626269 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -524.501757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.501757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.542544 (E_RNA) where: Base-Base interactions energy: -370.499 where: short stacking energy: -145.408 Base-Backbone interact. energy: -0.006 local terms energy: -154.240894 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -510.583223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.583223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.093189 (E_RNA) where: Base-Base interactions energy: -367.216 where: short stacking energy: -149.259 Base-Backbone interact. energy: -0.079 local terms energy: -143.798241 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -502.996771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.996771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.234883 (E_RNA) where: Base-Base interactions energy: -353.218 where: short stacking energy: -136.018 Base-Backbone interact. energy: -0.006 local terms energy: -150.928800 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -505.035516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.035516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.554837 (E_RNA) where: Base-Base interactions energy: -367.805 where: short stacking energy: -140.461 Base-Backbone interact. energy: -0.004 local terms energy: -138.687969 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -488.667307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.667307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.181939 (E_RNA) where: Base-Base interactions energy: -347.890 where: short stacking energy: -132.544 Base-Backbone interact. energy: 0.106 local terms energy: -141.397919 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -501.223195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.223195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.390435 (E_RNA) where: Base-Base interactions energy: -354.723 where: short stacking energy: -135.803 Base-Backbone interact. energy: -0.021 local terms energy: -146.646492 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -47.030 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: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -437.601341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.601341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.189646 (E_RNA) where: Base-Base interactions energy: -312.859 where: short stacking energy: -117.567 Base-Backbone interact. energy: -0.367 local terms energy: -125.963451 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -34.185 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: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -553.339916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.339916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.773648 (E_RNA) where: Base-Base interactions energy: -390.585 where: short stacking energy: -155.851 Base-Backbone interact. energy: -0.000 local terms energy: -163.364868 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -536.799808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.799808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.057574 (E_RNA) where: Base-Base interactions energy: -383.316 where: short stacking energy: -147.042 Base-Backbone interact. energy: -0.001 local terms energy: -153.740454 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -536.255338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.255338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.294529 (E_RNA) where: Base-Base interactions energy: -379.488 where: short stacking energy: -145.546 Base-Backbone interact. energy: 0.414 local terms energy: -157.221206 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -47.968 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: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -522.524091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.524091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.832944 (E_RNA) where: Base-Base interactions energy: -374.748 where: short stacking energy: -146.348 Base-Backbone interact. energy: -0.005 local terms energy: -148.079946 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -522.797171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.797171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.907545 (E_RNA) where: Base-Base interactions energy: -369.762 where: short stacking energy: -146.873 Base-Backbone interact. energy: -0.009 local terms energy: -153.590752 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -508.646716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.646716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.892071 (E_RNA) where: Base-Base interactions energy: -354.636 where: short stacking energy: -128.913 Base-Backbone interact. energy: -0.003 local terms energy: -154.253190 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -497.504290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.504290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.131276 (E_RNA) where: Base-Base interactions energy: -350.828 where: short stacking energy: -134.312 Base-Backbone interact. energy: -0.005 local terms energy: -147.298988 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -495.922211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.922211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.203531 (E_RNA) where: Base-Base interactions energy: -360.375 where: short stacking energy: -135.941 Base-Backbone interact. energy: -0.099 local terms energy: -135.729711 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -45.571 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: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -469.233714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.233714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.639390 (E_RNA) where: Base-Base interactions energy: -341.865 where: short stacking energy: -130.244 Base-Backbone interact. energy: -0.001 local terms energy: -127.773891 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -408.603401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.603401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.779135 (E_RNA) where: Base-Base interactions energy: -301.613 where: short stacking energy: -109.772 Base-Backbone interact. energy: -0.092 local terms energy: -108.124692 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -33.363 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -564.027159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.027159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.165108 (E_RNA) where: Base-Base interactions energy: -398.833 where: short stacking energy: -159.293 Base-Backbone interact. energy: -0.001 local terms energy: -165.331236 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -538.796435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.796435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.236642 (E_RNA) where: Base-Base interactions energy: -380.143 where: short stacking energy: -146.021 Base-Backbone interact. energy: -0.001 local terms energy: -159.093173 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -49.601 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: 262 Temperature: 1.000000 Total energy: -536.849257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.849257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.471184 (E_RNA) where: Base-Base interactions energy: -380.772 where: short stacking energy: -150.784 Base-Backbone interact. energy: -0.079 local terms energy: -156.620452 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -51.454 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: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -526.890337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.890337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.602240 (E_RNA) where: Base-Base interactions energy: -373.852 where: short stacking energy: -150.061 Base-Backbone interact. energy: 0.071 local terms energy: -153.821457 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -47.434 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: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -520.961719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.961719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.542540 (E_RNA) where: Base-Base interactions energy: -371.867 where: short stacking energy: -145.457 Base-Backbone interact. energy: -0.034 local terms energy: -149.641467 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -512.784818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.784818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.125036 (E_RNA) where: Base-Base interactions energy: -354.265 where: short stacking energy: -138.178 Base-Backbone interact. energy: -0.023 local terms energy: -158.837254 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -43.580 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -495.367521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.367521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.199935 (E_RNA) where: Base-Base interactions energy: -352.759 where: short stacking energy: -131.966 Base-Backbone interact. energy: 0.158 local terms energy: -143.598965 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -505.517375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.517375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.707077 (E_RNA) where: Base-Base interactions energy: -363.662 where: short stacking energy: -142.782 Base-Backbone interact. energy: -0.023 local terms energy: -147.021210 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.999 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -462.567612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.567612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.239127 (E_RNA) where: Base-Base interactions energy: -331.195 where: short stacking energy: -126.285 Base-Backbone interact. energy: -0.007 local terms energy: -132.037363 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -425.986197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.986197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.656235 (E_RNA) where: Base-Base interactions energy: -307.228 where: short stacking energy: -116.125 Base-Backbone interact. energy: -0.497 local terms energy: -121.931675 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -550.875820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.875820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.157661 (E_RNA) where: Base-Base interactions energy: -390.891 where: short stacking energy: -154.768 Base-Backbone interact. energy: -0.122 local terms energy: -160.144195 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -50.074 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: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -542.296350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.296350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.561100 (E_RNA) where: Base-Base interactions energy: -374.880 where: short stacking energy: -152.491 Base-Backbone interact. energy: -0.587 local terms energy: -167.094087 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -532.292127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.292127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.426721 (E_RNA) where: Base-Base interactions energy: -372.128 where: short stacking energy: -146.683 Base-Backbone interact. energy: -0.002 local terms energy: -160.343986 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -525.585479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.585479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.903649 (E_RNA) where: Base-Base interactions energy: -372.477 where: short stacking energy: -137.613 Base-Backbone interact. energy: -0.350 local terms energy: -153.440790 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -523.280089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.280089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.636480 (E_RNA) where: Base-Base interactions energy: -361.880 where: short stacking energy: -140.286 Base-Backbone interact. energy: -0.030 local terms energy: -161.726207 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -43.955 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -512.706207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.706207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.001395 (E_RNA) where: Base-Base interactions energy: -361.876 where: short stacking energy: -142.756 Base-Backbone interact. energy: -0.021 local terms energy: -151.103635 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -501.394318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.394318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.979456 (E_RNA) where: Base-Base interactions energy: -352.369 where: short stacking energy: -139.746 Base-Backbone interact. energy: -0.239 local terms energy: -149.372326 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -42.326 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: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -491.428726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.428726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.894626 (E_RNA) where: Base-Base interactions energy: -358.042 where: short stacking energy: -135.206 Base-Backbone interact. energy: -0.024 local terms energy: -136.822748 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.995 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -464.708655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.708655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.003431 (E_RNA) where: Base-Base interactions energy: -339.889 where: short stacking energy: -124.081 Base-Backbone interact. energy: 1.104 local terms energy: -128.147415 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.929 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -408.062085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.062085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.577104 (E_RNA) where: Base-Base interactions energy: -296.403 where: short stacking energy: -103.716 Base-Backbone interact. energy: -0.295 local terms energy: -113.879284 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -34.432 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -547.525179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.525179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.785264 (E_RNA) where: Base-Base interactions energy: -383.647 where: short stacking energy: -152.335 Base-Backbone interact. energy: -0.001 local terms energy: -164.137055 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -49.508 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: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -558.195538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.195538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.473221 (E_RNA) where: Base-Base interactions energy: -393.991 where: short stacking energy: -157.699 Base-Backbone interact. energy: -0.289 local terms energy: -164.238304 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -523.171383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.171383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.332375 (E_RNA) where: Base-Base interactions energy: -375.656 where: short stacking energy: -146.542 Base-Backbone interact. energy: -0.011 local terms energy: -149.242926 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -43.202 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -534.162384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.162384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.380913 (E_RNA) where: Base-Base interactions energy: -373.979 where: short stacking energy: -147.796 Base-Backbone interact. energy: -0.724 local terms energy: -159.971737 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -520.450910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.450910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.760192 (E_RNA) where: Base-Base interactions energy: -366.988 where: short stacking energy: -139.078 Base-Backbone interact. energy: -0.001 local terms energy: -153.770903 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -511.272671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.272671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.642456 (E_RNA) where: Base-Base interactions energy: -372.295 where: short stacking energy: -150.164 Base-Backbone interact. energy: -0.003 local terms energy: -139.344902 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -490.523252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.523252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.139761 (E_RNA) where: Base-Base interactions energy: -342.036 where: short stacking energy: -127.878 Base-Backbone interact. energy: -0.671 local terms energy: -148.433023 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -40.616 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: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -494.272283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.272283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.837913 (E_RNA) where: Base-Base interactions energy: -364.417 where: short stacking energy: -140.732 Base-Backbone interact. energy: -0.115 local terms energy: -130.305876 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -470.273126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.273126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.395798 (E_RNA) where: Base-Base interactions energy: -339.097 where: short stacking energy: -123.260 Base-Backbone interact. energy: -0.529 local terms energy: -130.769131 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -43.212 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -412.398448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.398448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.792077 (E_RNA) where: Base-Base interactions energy: -301.942 where: short stacking energy: -104.848 Base-Backbone interact. energy: 0.635 local terms energy: -114.485195 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 3.394 (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: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -556.483023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.483023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.672743 (E_RNA) where: Base-Base interactions energy: -395.058 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.581 local terms energy: -161.033641 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -49.524 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: 265 Temperature: 0.950000 Total energy: -543.438350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.438350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.686526 (E_RNA) where: Base-Base interactions energy: -383.858 where: short stacking energy: -152.795 Base-Backbone interact. energy: -0.002 local terms energy: -159.826512 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -533.967789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.967789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.168465 (E_RNA) where: Base-Base interactions energy: -378.625 where: short stacking energy: -144.964 Base-Backbone interact. energy: -0.005 local terms energy: -155.538699 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -525.774200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.774200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.182259 (E_RNA) where: Base-Base interactions energy: -377.129 where: short stacking energy: -146.963 Base-Backbone interact. energy: -0.001 local terms energy: -149.052012 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -48.452 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: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -515.277788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.277788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.480595 (E_RNA) where: Base-Base interactions energy: -366.552 where: short stacking energy: -143.432 Base-Backbone interact. energy: -0.000 local terms energy: -148.928291 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -513.042623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.042623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.572508 (E_RNA) where: Base-Base interactions energy: -364.882 where: short stacking energy: -144.163 Base-Backbone interact. energy: -0.046 local terms energy: -148.961983 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -501.524390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.524390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.423404 (E_RNA) where: Base-Base interactions energy: -359.282 where: short stacking energy: -141.058 Base-Backbone interact. energy: -0.416 local terms energy: -142.726320 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -48.136 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: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -483.518057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.518057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.738489 (E_RNA) where: Base-Base interactions energy: -351.035 where: short stacking energy: -135.302 Base-Backbone interact. energy: -0.180 local terms energy: -132.523888 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -502.504422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.504422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.964899 (E_RNA) where: Base-Base interactions energy: -353.280 where: short stacking energy: -137.836 Base-Backbone interact. energy: -0.233 local terms energy: -149.452194 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -45.736 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: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -432.784099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.784099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.764048 (E_RNA) where: Base-Base interactions energy: -319.479 where: short stacking energy: -116.662 Base-Backbone interact. energy: -0.027 local terms energy: -114.258049 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -548.974758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.974758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.028644 (E_RNA) where: Base-Base interactions energy: -400.041 where: short stacking energy: -159.523 Base-Backbone interact. energy: -0.000 local terms energy: -149.118701 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -537.092396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.092396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.277190 (E_RNA) where: Base-Base interactions energy: -382.229 where: short stacking energy: -152.335 Base-Backbone interact. energy: -0.003 local terms energy: -155.045064 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -48.819 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: 266 Temperature: 1.000000 Total energy: -525.715657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.715657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.869956 (E_RNA) where: Base-Base interactions energy: -366.557 where: short stacking energy: -142.488 Base-Backbone interact. energy: -0.004 local terms energy: -160.182988 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -529.473005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.473005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.649756 (E_RNA) where: Base-Base interactions energy: -373.968 where: short stacking energy: -144.197 Base-Backbone interact. energy: -0.213 local terms energy: -155.469334 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -519.340816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.340816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.793355 (E_RNA) where: Base-Base interactions energy: -385.803 where: short stacking energy: -149.159 Base-Backbone interact. energy: -0.004 local terms energy: -133.987121 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -8.185 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -511.680739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.680739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.902971 (E_RNA) where: Base-Base interactions energy: -371.168 where: short stacking energy: -147.683 Base-Backbone interact. energy: -0.023 local terms energy: -140.711533 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -486.129266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.129266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.527171 (E_RNA) where: Base-Base interactions energy: -335.992 where: short stacking energy: -126.866 Base-Backbone interact. energy: -0.022 local terms energy: -150.513282 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -492.411949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.411949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.719451 (E_RNA) where: Base-Base interactions energy: -346.957 where: short stacking energy: -131.940 Base-Backbone interact. energy: -0.280 local terms energy: -146.483050 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -47.580 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: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -484.602297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.602297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.942160 (E_RNA) where: Base-Base interactions energy: -343.972 where: short stacking energy: -132.182 Base-Backbone interact. energy: 0.377 local terms energy: -141.347183 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -44.766 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -428.643170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.643170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.285274 (E_RNA) where: Base-Base interactions energy: -306.776 where: short stacking energy: -103.760 Base-Backbone interact. energy: 1.084 local terms energy: -126.592665 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -550.756043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.756043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.765300 (E_RNA) where: Base-Base interactions energy: -387.890 where: short stacking energy: -155.341 Base-Backbone interact. energy: -0.555 local terms energy: -162.629978 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -532.095834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.095834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.222166 (E_RNA) where: Base-Base interactions energy: -376.940 where: short stacking energy: -147.227 Base-Backbone interact. energy: 0.109 local terms energy: -155.391152 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -46.824 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: 267 Temperature: 1.000000 Total energy: -537.534478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.534478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.644975 (E_RNA) where: Base-Base interactions energy: -380.888 where: short stacking energy: -150.051 Base-Backbone interact. energy: -0.001 local terms energy: -156.756033 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -49.290 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: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -536.073969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.073969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.215246 (E_RNA) where: Base-Base interactions energy: -377.412 where: short stacking energy: -148.226 Base-Backbone interact. energy: 0.351 local terms energy: -159.477673 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -519.916742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.916742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.275767 (E_RNA) where: Base-Base interactions energy: -372.311 where: short stacking energy: -142.198 Base-Backbone interact. energy: -0.038 local terms energy: -147.926899 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -49.099 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: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -497.926292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.926292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.399152 (E_RNA) where: Base-Base interactions energy: -365.713 where: short stacking energy: -136.559 Base-Backbone interact. energy: -0.242 local terms energy: -132.444942 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -44.632 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: 267 Temperature: 1.200000 Total energy: -500.803950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.803950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.349280 (E_RNA) where: Base-Base interactions energy: -358.228 where: short stacking energy: -136.342 Base-Backbone interact. energy: -0.046 local terms energy: -144.389684 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -503.860953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.860953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.653137 (E_RNA) where: Base-Base interactions energy: -361.631 where: short stacking energy: -139.201 Base-Backbone interact. energy: -0.010 local terms energy: -143.012364 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -45.325 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: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -493.658876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.658876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.177907 (E_RNA) where: Base-Base interactions energy: -357.433 where: short stacking energy: -138.717 Base-Backbone interact. energy: -0.019 local terms energy: -137.230394 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -412.463069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.463069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.097995 (E_RNA) where: Base-Base interactions energy: -292.935 where: short stacking energy: -105.815 Base-Backbone interact. energy: 0.657 local terms energy: -123.819592 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -557.711338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.711338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.956760 (E_RNA) where: Base-Base interactions energy: -388.534 where: short stacking energy: -154.093 Base-Backbone interact. energy: -0.001 local terms energy: -169.421315 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -51.160 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: 268 Temperature: 0.950000 Total energy: -542.141145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.141145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.480072 (E_RNA) where: Base-Base interactions energy: -379.828 where: short stacking energy: -150.393 Base-Backbone interact. energy: -0.004 local terms energy: -162.647825 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -534.100940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.100940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.493155 (E_RNA) where: Base-Base interactions energy: -370.096 where: short stacking energy: -145.625 Base-Backbone interact. energy: -0.006 local terms energy: -164.391542 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -49.790 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: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -520.037580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.037580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.250783 (E_RNA) where: Base-Base interactions energy: -365.551 where: short stacking energy: -136.722 Base-Backbone interact. energy: -0.035 local terms energy: -154.664251 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -522.174753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.174753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.428102 (E_RNA) where: Base-Base interactions energy: -366.621 where: short stacking energy: -152.173 Base-Backbone interact. energy: -0.030 local terms energy: -155.777290 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -499.043023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.043023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.095849 (E_RNA) where: Base-Base interactions energy: -360.757 where: short stacking energy: -131.542 Base-Backbone interact. energy: -0.003 local terms energy: -138.336046 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -42.711 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: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -516.014908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.014908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.471408 (E_RNA) where: Base-Base interactions energy: -358.338 where: short stacking energy: -142.736 Base-Backbone interact. energy: -0.005 local terms energy: -159.672074 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -482.843091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.843091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.937411 (E_RNA) where: Base-Base interactions energy: -348.602 where: short stacking energy: -133.716 Base-Backbone interact. energy: -0.100 local terms energy: -134.235723 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -43.784 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -483.986535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.986535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.525982 (E_RNA) where: Base-Base interactions energy: -347.683 where: short stacking energy: -130.422 Base-Backbone interact. energy: -0.010 local terms energy: -136.832975 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -41.328 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: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -429.483912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.483912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.789277 (E_RNA) where: Base-Base interactions energy: -298.606 where: short stacking energy: -113.460 Base-Backbone interact. energy: 0.500 local terms energy: -133.682891 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -551.570700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.570700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.771926 (E_RNA) where: Base-Base interactions energy: -390.307 where: short stacking energy: -157.783 Base-Backbone interact. energy: -0.001 local terms energy: -161.464431 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -547.755539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.755539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.923385 (E_RNA) where: Base-Base interactions energy: -382.714 where: short stacking energy: -152.920 Base-Backbone interact. energy: -0.041 local terms energy: -165.168245 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -50.758 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: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -529.601932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.601932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.293798 (E_RNA) where: Base-Base interactions energy: -378.754 where: short stacking energy: -151.110 Base-Backbone interact. energy: -0.002 local terms energy: -151.538519 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -47.811 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: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -541.489360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.489360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.842149 (E_RNA) where: Base-Base interactions energy: -391.992 where: short stacking energy: -157.154 Base-Backbone interact. energy: -0.043 local terms energy: -149.807298 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -509.899612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.899612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.277582 (E_RNA) where: Base-Base interactions energy: -374.353 where: short stacking energy: -149.659 Base-Backbone interact. energy: 0.021 local terms energy: -135.945927 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -506.348224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.348224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.843721 (E_RNA) where: Base-Base interactions energy: -354.501 where: short stacking energy: -141.012 Base-Backbone interact. energy: -0.009 local terms energy: -152.777841 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -489.166114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.166114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.498965 (E_RNA) where: Base-Base interactions energy: -348.799 where: short stacking energy: -135.645 Base-Backbone interact. energy: -0.436 local terms energy: -140.263671 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -44.050 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -493.988009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.988009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.115931 (E_RNA) where: Base-Base interactions energy: -350.415 where: short stacking energy: -135.215 Base-Backbone interact. energy: 2.345 local terms energy: -146.045091 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -479.711545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.711545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.155019 (E_RNA) where: Base-Base interactions energy: -345.539 where: short stacking energy: -126.291 Base-Backbone interact. energy: -0.005 local terms energy: -134.686977 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -429.430874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.430874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.238921 (E_RNA) where: Base-Base interactions energy: -305.445 where: short stacking energy: -115.880 Base-Backbone interact. energy: -0.283 local terms energy: -125.511350 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -29.360 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -548.498752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.498752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.577175 (E_RNA) where: Base-Base interactions energy: -384.862 where: short stacking energy: -149.715 Base-Backbone interact. energy: -0.013 local terms energy: -163.702473 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -48.788 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: 270 Temperature: 0.950000 Total energy: -544.734040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.734040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.011420 (E_RNA) where: Base-Base interactions energy: -385.359 where: short stacking energy: -155.929 Base-Backbone interact. energy: -0.001 local terms energy: -159.651229 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -50.340 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: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -541.851422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.851422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.960679 (E_RNA) where: Base-Base interactions energy: -381.882 where: short stacking energy: -152.292 Base-Backbone interact. energy: -0.451 local terms energy: -159.627621 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -49.492 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: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -524.158368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.158368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.274889 (E_RNA) where: Base-Base interactions energy: -368.278 where: short stacking energy: -143.886 Base-Backbone interact. energy: -0.003 local terms energy: -156.412657 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -516.591928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.591928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.732756 (E_RNA) where: Base-Base interactions energy: -368.700 where: short stacking energy: -138.891 Base-Backbone interact. energy: -0.041 local terms energy: -147.992133 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -502.775379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.775379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.184292 (E_RNA) where: Base-Base interactions energy: -356.083 where: short stacking energy: -127.062 Base-Backbone interact. energy: -0.054 local terms energy: -147.047738 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -43.867 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: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -511.940934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.940934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.108218 (E_RNA) where: Base-Base interactions energy: -365.568 where: short stacking energy: -141.413 Base-Backbone interact. energy: -0.032 local terms energy: -146.508428 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -483.344151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.344151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.757194 (E_RNA) where: Base-Base interactions energy: -351.359 where: short stacking energy: -134.013 Base-Backbone interact. energy: -0.002 local terms energy: -132.395970 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -473.611710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.611710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.176961 (E_RNA) where: Base-Base interactions energy: -337.195 where: short stacking energy: -129.199 Base-Backbone interact. energy: -0.079 local terms energy: -136.902876 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -44.691 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: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -403.731698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.731698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.781491 (E_RNA) where: Base-Base interactions energy: -288.934 where: short stacking energy: -110.517 Base-Backbone interact. energy: -0.314 local terms energy: -115.533008 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -552.599541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.599541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.897459 (E_RNA) where: Base-Base interactions energy: -390.206 where: short stacking energy: -157.836 Base-Backbone interact. energy: -0.001 local terms energy: -162.689920 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -547.325718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.325718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.599624 (E_RNA) where: Base-Base interactions energy: -389.607 where: short stacking energy: -156.858 Base-Backbone interact. energy: -0.004 local terms energy: -157.989091 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.968 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: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -530.501683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.501683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.732944 (E_RNA) where: Base-Base interactions energy: -379.854 where: short stacking energy: -148.746 Base-Backbone interact. energy: -0.592 local terms energy: -150.287702 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -526.177528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.177528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.471127 (E_RNA) where: Base-Base interactions energy: -371.255 where: short stacking energy: -146.012 Base-Backbone interact. energy: -0.000 local terms energy: -155.216162 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -504.271258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.271258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.825475 (E_RNA) where: Base-Base interactions energy: -360.757 where: short stacking energy: -141.812 Base-Backbone interact. energy: -0.036 local terms energy: -144.032712 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -46.069 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: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -517.861469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.861469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.103627 (E_RNA) where: Base-Base interactions energy: -358.832 where: short stacking energy: -145.177 Base-Backbone interact. energy: -0.241 local terms energy: -160.030990 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -504.225417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.225417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.256967 (E_RNA) where: Base-Base interactions energy: -361.214 where: short stacking energy: -137.405 Base-Backbone interact. energy: -0.002 local terms energy: -143.040201 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -480.263500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.263500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.447555 (E_RNA) where: Base-Base interactions energy: -357.796 where: short stacking energy: -138.700 Base-Backbone interact. energy: 0.207 local terms energy: -122.937689 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -472.512365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.512365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.749109 (E_RNA) where: Base-Base interactions energy: -338.450 where: short stacking energy: -129.784 Base-Backbone interact. energy: -0.013 local terms energy: -134.286354 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -42.928 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -412.786709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.786709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.336428 (E_RNA) where: Base-Base interactions energy: -290.251 where: short stacking energy: -111.385 Base-Backbone interact. energy: -0.079 local terms energy: -125.006396 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -33.631 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -549.905327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.905327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.065922 (E_RNA) where: Base-Base interactions energy: -387.579 where: short stacking energy: -151.339 Base-Backbone interact. energy: -0.001 local terms energy: -162.486101 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -547.847131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.847131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.130484 (E_RNA) where: Base-Base interactions energy: -390.472 where: short stacking energy: -152.576 Base-Backbone interact. energy: -0.027 local terms energy: -157.837232 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -527.078409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.078409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.376705 (E_RNA) where: Base-Base interactions energy: -378.105 where: short stacking energy: -151.431 Base-Backbone interact. energy: -0.001 local terms energy: -149.565803 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -517.424972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.424972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.571089 (E_RNA) where: Base-Base interactions energy: -367.680 where: short stacking energy: -145.703 Base-Backbone interact. energy: -0.205 local terms energy: -150.255279 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -510.141175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.141175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.490744 (E_RNA) where: Base-Base interactions energy: -370.617 where: short stacking energy: -139.661 Base-Backbone interact. energy: -0.578 local terms energy: -139.295337 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -45.368 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: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -498.593212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.593212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.738490 (E_RNA) where: Base-Base interactions energy: -355.071 where: short stacking energy: -139.303 Base-Backbone interact. energy: -0.065 local terms energy: -143.648644 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -508.456198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.456198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.598588 (E_RNA) where: Base-Base interactions energy: -368.715 where: short stacking energy: -136.224 Base-Backbone interact. energy: -0.051 local terms energy: -140.052211 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -485.893586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.893586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.538874 (E_RNA) where: Base-Base interactions energy: -356.320 where: short stacking energy: -134.682 Base-Backbone interact. energy: -0.071 local terms energy: -130.370658 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -42.578 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -469.542267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.542267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.327038 (E_RNA) where: Base-Base interactions energy: -339.926 where: short stacking energy: -136.025 Base-Backbone interact. energy: -0.257 local terms energy: -130.144074 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -42.652 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -395.565662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.565662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.760654 (E_RNA) where: Base-Base interactions energy: -274.685 where: short stacking energy: -97.734 Base-Backbone interact. energy: -0.279 local terms energy: -123.796656 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -31.318 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: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -551.959784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.959784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.199173 (E_RNA) where: Base-Base interactions energy: -393.139 where: short stacking energy: -154.184 Base-Backbone interact. energy: -0.001 local terms energy: -159.059717 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -51.025 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: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -537.855327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.855327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.927420 (E_RNA) where: Base-Base interactions energy: -382.707 where: short stacking energy: -147.540 Base-Backbone interact. energy: -0.066 local terms energy: -155.721203 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -536.138345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.138345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.492417 (E_RNA) where: Base-Base interactions energy: -381.480 where: short stacking energy: -148.966 Base-Backbone interact. energy: -0.020 local terms energy: -159.269299 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -526.690801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.690801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.790288 (E_RNA) where: Base-Base interactions energy: -373.578 where: short stacking energy: -145.314 Base-Backbone interact. energy: -0.211 local terms energy: -153.000681 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -514.357953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.357953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.726264 (E_RNA) where: Base-Base interactions energy: -376.317 where: short stacking energy: -150.030 Base-Backbone interact. energy: -0.027 local terms energy: -139.152200 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -515.243418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.243418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.734167 (E_RNA) where: Base-Base interactions energy: -357.635 where: short stacking energy: -137.776 Base-Backbone interact. energy: -0.002 local terms energy: -158.096434 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -43.930 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: 273 Temperature: 1.200000 Total energy: -501.440840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.440840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.022318 (E_RNA) where: Base-Base interactions energy: -366.480 where: short stacking energy: -144.502 Base-Backbone interact. energy: -0.064 local terms energy: -135.477803 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -488.243236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.243236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.753990 (E_RNA) where: Base-Base interactions energy: -353.509 where: short stacking energy: -132.318 Base-Backbone interact. energy: -0.258 local terms energy: -134.986613 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -41.511 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: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -480.341088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.341088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.899541 (E_RNA) where: Base-Base interactions energy: -343.536 where: short stacking energy: -126.271 Base-Backbone interact. energy: -0.006 local terms energy: -137.357782 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -396.279392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.279392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.615343 (E_RNA) where: Base-Base interactions energy: -283.020 where: short stacking energy: -96.241 Base-Backbone interact. energy: -0.446 local terms energy: -116.149779 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -30.138 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -542.426796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.426796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.854898 (E_RNA) where: Base-Base interactions energy: -385.093 where: short stacking energy: -150.774 Base-Backbone interact. energy: -0.005 local terms energy: -159.059516 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -537.142607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.142607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.628727 (E_RNA) where: Base-Base interactions energy: -384.585 where: short stacking energy: -155.675 Base-Backbone interact. energy: -0.003 local terms energy: -153.040763 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -47.592 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: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -528.777443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.777443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.194154 (E_RNA) where: Base-Base interactions energy: -381.411 where: short stacking energy: -147.716 Base-Backbone interact. energy: -0.069 local terms energy: -147.713664 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -526.468460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.468460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.194597 (E_RNA) where: Base-Base interactions energy: -374.170 where: short stacking energy: -141.254 Base-Backbone interact. energy: -0.011 local terms energy: -155.432235 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.419 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -513.038571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.038571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.547688 (E_RNA) where: Base-Base interactions energy: -362.155 where: short stacking energy: -140.080 Base-Backbone interact. energy: -0.005 local terms energy: -151.387621 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -495.883152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.883152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.167862 (E_RNA) where: Base-Base interactions energy: -345.754 where: short stacking energy: -137.324 Base-Backbone interact. energy: -0.007 local terms energy: -150.534992 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -496.328789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.328789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.723873 (E_RNA) where: Base-Base interactions energy: -360.125 where: short stacking energy: -142.876 Base-Backbone interact. energy: 0.367 local terms energy: -136.965969 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -500.157005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.157005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.678983 (E_RNA) where: Base-Base interactions energy: -359.504 where: short stacking energy: -135.124 Base-Backbone interact. energy: -0.292 local terms energy: -142.732506 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.850 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -415.679123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.679123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.017989 (E_RNA) where: Base-Base interactions energy: -298.349 where: short stacking energy: -101.557 Base-Backbone interact. energy: 2.239 local terms energy: -122.908460 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -34.198 Dist. restrs. and SS energy: 3.339 (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: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -460.846834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.846834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.030267 (E_RNA) where: Base-Base interactions energy: -337.149 where: short stacking energy: -131.193 Base-Backbone interact. energy: -0.051 local terms energy: -123.830497 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -45.287 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: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -546.391178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.391178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.734166 (E_RNA) where: Base-Base interactions energy: -383.255 where: short stacking energy: -152.522 Base-Backbone interact. energy: -0.043 local terms energy: -163.436461 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -529.954129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.954129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.113482 (E_RNA) where: Base-Base interactions energy: -382.504 where: short stacking energy: -150.382 Base-Backbone interact. energy: -0.243 local terms energy: -147.366096 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -48.977 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: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -532.849246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.849246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.671332 (E_RNA) where: Base-Base interactions energy: -374.750 where: short stacking energy: -151.584 Base-Backbone interact. energy: 1.251 local terms energy: -160.172098 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -524.186632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.186632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.478343 (E_RNA) where: Base-Base interactions energy: -369.400 where: short stacking energy: -145.396 Base-Backbone interact. energy: -0.300 local terms energy: -155.780120 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -511.734947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.734947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.915529 (E_RNA) where: Base-Base interactions energy: -361.649 where: short stacking energy: -137.386 Base-Backbone interact. energy: -0.003 local terms energy: -150.264473 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -513.714837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.714837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.447146 (E_RNA) where: Base-Base interactions energy: -358.188 where: short stacking energy: -144.092 Base-Backbone interact. energy: -0.008 local terms energy: -156.251029 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -44.967 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: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -491.388238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.388238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.313969 (E_RNA) where: Base-Base interactions energy: -364.993 where: short stacking energy: -144.848 Base-Backbone interact. energy: -0.027 local terms energy: -128.160187 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.926 (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: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -492.664796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.664796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.758902 (E_RNA) where: Base-Base interactions energy: -353.610 where: short stacking energy: -137.281 Base-Backbone interact. energy: -0.012 local terms energy: -139.137273 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -417.806683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.806683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.778295 (E_RNA) where: Base-Base interactions energy: -295.782 where: short stacking energy: -112.542 Base-Backbone interact. energy: 3.702 local terms energy: -129.698166 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -472.080555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.080555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.686411 (E_RNA) where: Base-Base interactions energy: -345.141 where: short stacking energy: -131.463 Base-Backbone interact. energy: -0.046 local terms energy: -127.499320 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -544.294786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.294786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.444867 (E_RNA) where: Base-Base interactions energy: -379.434 where: short stacking energy: -148.046 Base-Backbone interact. energy: -0.429 local terms energy: -164.581444 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -50.131 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: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -542.341061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.341061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.480536 (E_RNA) where: Base-Base interactions energy: -379.642 where: short stacking energy: -152.462 Base-Backbone interact. energy: -0.008 local terms energy: -162.829859 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -47.790 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: 276 Temperature: 1.000000 Total energy: -528.934135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.934135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.208848 (E_RNA) where: Base-Base interactions energy: -380.474 where: short stacking energy: -146.808 Base-Backbone interact. energy: -0.620 local terms energy: -148.546880 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -530.975319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.975319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.056100 (E_RNA) where: Base-Base interactions energy: -374.083 where: short stacking energy: -143.566 Base-Backbone interact. energy: -0.002 local terms energy: -156.970913 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -515.223931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.223931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.331066 (E_RNA) where: Base-Base interactions energy: -367.772 where: short stacking energy: -136.440 Base-Backbone interact. energy: -0.001 local terms energy: -148.201706 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -46.096 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -503.544256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.544256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.783115 (E_RNA) where: Base-Base interactions energy: -353.897 where: short stacking energy: -138.049 Base-Backbone interact. energy: -0.001 local terms energy: -149.884812 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -44.000 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -502.700604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.700604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.288564 (E_RNA) where: Base-Base interactions energy: -352.018 where: short stacking energy: -134.657 Base-Backbone interact. energy: -0.060 local terms energy: -151.210278 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -496.739267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.739267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.881415 (E_RNA) where: Base-Base interactions energy: -353.479 where: short stacking energy: -139.017 Base-Backbone interact. energy: -0.001 local terms energy: -143.767019 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -463.451114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.451114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.531577 (E_RNA) where: Base-Base interactions energy: -338.444 where: short stacking energy: -125.364 Base-Backbone interact. energy: -0.028 local terms energy: -126.059948 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -41.991 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: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -407.514660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.514660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.921827 (E_RNA) where: Base-Base interactions energy: -302.507 where: short stacking energy: -110.090 Base-Backbone interact. energy: 0.580 local terms energy: -105.994741 where: bonds (distance) C4'-P energy: -9.950 bonds (distance) P-C4' energy: -10.732 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -39.024 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: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -555.505547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.505547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.838824 (E_RNA) where: Base-Base interactions energy: -390.986 where: short stacking energy: -147.852 Base-Backbone interact. energy: -0.296 local terms energy: -164.557006 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -50.132 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: 277 Temperature: 0.950000 Total energy: -544.110888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.110888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.405267 (E_RNA) where: Base-Base interactions energy: -382.716 where: short stacking energy: -151.586 Base-Backbone interact. energy: -0.001 local terms energy: -161.688381 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -538.951562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.951562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.253324 (E_RNA) where: Base-Base interactions energy: -382.106 where: short stacking energy: -148.787 Base-Backbone interact. energy: -0.035 local terms energy: -157.111940 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -48.865 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: 277 Temperature: 1.050000 Total energy: -531.059105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.059105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.525191 (E_RNA) where: Base-Base interactions energy: -388.958 where: short stacking energy: -157.178 Base-Backbone interact. energy: -0.157 local terms energy: -142.410046 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -47.957 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: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -519.113173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.113173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.361395 (E_RNA) where: Base-Base interactions energy: -365.132 where: short stacking energy: -140.465 Base-Backbone interact. energy: -0.703 local terms energy: -153.526817 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -48.546 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: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -508.178085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.178085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.413889 (E_RNA) where: Base-Base interactions energy: -367.800 where: short stacking energy: -142.364 Base-Backbone interact. energy: -0.754 local terms energy: -139.859954 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -501.035357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.035357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.497320 (E_RNA) where: Base-Base interactions energy: -352.289 where: short stacking energy: -130.256 Base-Backbone interact. energy: -0.019 local terms energy: -149.189382 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -43.387 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: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -506.746906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.746906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.539954 (E_RNA) where: Base-Base interactions energy: -368.092 where: short stacking energy: -144.601 Base-Backbone interact. energy: -0.089 local terms energy: -139.787934 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -472.775825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.775825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.078734 (E_RNA) where: Base-Base interactions energy: -343.886 where: short stacking energy: -129.479 Base-Backbone interact. energy: -0.487 local terms energy: -132.081575 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.376 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -423.288393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.288393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.093099 (E_RNA) where: Base-Base interactions energy: -310.722 where: short stacking energy: -108.066 Base-Backbone interact. energy: 4.532 local terms energy: -118.903050 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -554.701933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.701933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.848070 (E_RNA) where: Base-Base interactions energy: -390.404 where: short stacking energy: -156.141 Base-Backbone interact. energy: -0.005 local terms energy: -164.438790 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -52.010 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -539.034733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.034733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.517868 (E_RNA) where: Base-Base interactions energy: -371.919 where: short stacking energy: -145.051 Base-Backbone interact. energy: -0.171 local terms energy: -167.428079 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -532.130050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.130050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.473300 (E_RNA) where: Base-Base interactions energy: -374.854 where: short stacking energy: -145.262 Base-Backbone interact. energy: -0.000 local terms energy: -157.904567 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -527.558521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.558521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.664533 (E_RNA) where: Base-Base interactions energy: -369.708 where: short stacking energy: -147.160 Base-Backbone interact. energy: -0.487 local terms energy: -157.470232 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -527.249853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.249853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.540376 (E_RNA) where: Base-Base interactions energy: -370.110 where: short stacking energy: -144.914 Base-Backbone interact. energy: -0.002 local terms energy: -157.428578 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -519.239318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.239318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.481653 (E_RNA) where: Base-Base interactions energy: -364.791 where: short stacking energy: -141.503 Base-Backbone interact. energy: -0.002 local terms energy: -154.688983 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -45.848 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: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -495.780078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.780078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.480107 (E_RNA) where: Base-Base interactions energy: -359.272 where: short stacking energy: -140.290 Base-Backbone interact. energy: -0.001 local terms energy: -137.207613 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -488.823512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.823512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.323655 (E_RNA) where: Base-Base interactions energy: -349.980 where: short stacking energy: -134.581 Base-Backbone interact. energy: -0.014 local terms energy: -139.329693 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -46.285 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: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -419.332790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.332790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.990272 (E_RNA) where: Base-Base interactions energy: -304.263 where: short stacking energy: -102.873 Base-Backbone interact. energy: -0.271 local terms energy: -115.456363 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -13.369 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -32.245 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -477.867978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.867978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.253619 (E_RNA) where: Base-Base interactions energy: -342.414 where: short stacking energy: -128.685 Base-Backbone interact. energy: -0.094 local terms energy: -135.745427 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -547.814600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.814600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.091818 (E_RNA) where: Base-Base interactions energy: -378.176 where: short stacking energy: -149.756 Base-Backbone interact. energy: -0.409 local terms energy: -169.554114 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -540.085934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.085934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.262966 (E_RNA) where: Base-Base interactions energy: -376.598 where: short stacking energy: -146.677 Base-Backbone interact. energy: -0.159 local terms energy: -163.506429 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -50.201 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: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -533.546949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.546949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.750589 (E_RNA) where: Base-Base interactions energy: -375.322 where: short stacking energy: -143.062 Base-Backbone interact. energy: -0.007 local terms energy: -158.437554 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -525.982172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.982172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.304087 (E_RNA) where: Base-Base interactions energy: -370.535 where: short stacking energy: -143.202 Base-Backbone interact. energy: -0.002 local terms energy: -155.767006 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -513.477488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.477488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.244413 (E_RNA) where: Base-Base interactions energy: -365.938 where: short stacking energy: -139.968 Base-Backbone interact. energy: -0.001 local terms energy: -149.093025 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -43.882 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -517.882231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.882231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.197333 (E_RNA) where: Base-Base interactions energy: -372.247 where: short stacking energy: -143.597 Base-Backbone interact. energy: -0.413 local terms energy: -145.537246 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -507.883349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.883349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.151733 (E_RNA) where: Base-Base interactions energy: -358.223 where: short stacking energy: -137.892 Base-Backbone interact. energy: -0.120 local terms energy: -149.808607 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -491.758196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.758196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.972288 (E_RNA) where: Base-Base interactions energy: -350.727 where: short stacking energy: -133.675 Base-Backbone interact. energy: -0.030 local terms energy: -141.215099 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -46.740 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: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -401.395293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.395293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.524348 (E_RNA) where: Base-Base interactions energy: -281.713 where: short stacking energy: -93.791 Base-Backbone interact. energy: 2.642 local terms energy: -123.453521 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -456.804728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.804728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.721704 (E_RNA) where: Base-Base interactions energy: -332.325 where: short stacking energy: -131.203 Base-Backbone interact. energy: -0.013 local terms energy: -130.483953 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: 5.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -554.649227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.649227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.055137 (E_RNA) where: Base-Base interactions energy: -390.727 where: short stacking energy: -152.740 Base-Backbone interact. energy: -0.046 local terms energy: -164.282512 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -49.746 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: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -534.705885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.705885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.735824 (E_RNA) where: Base-Base interactions energy: -380.875 where: short stacking energy: -149.733 Base-Backbone interact. energy: -0.005 local terms energy: -154.425073 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -527.890053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.890053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.007620 (E_RNA) where: Base-Base interactions energy: -371.205 where: short stacking energy: -141.782 Base-Backbone interact. energy: -0.045 local terms energy: -156.758427 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -43.818 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -545.185243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.185243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.424636 (E_RNA) where: Base-Base interactions energy: -385.335 where: short stacking energy: -153.494 Base-Backbone interact. energy: -0.000 local terms energy: -160.089259 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -46.732 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: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -510.026479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.026479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.476355 (E_RNA) where: Base-Base interactions energy: -366.914 where: short stacking energy: -147.654 Base-Backbone interact. energy: -0.008 local terms energy: -144.652913 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -503.722633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.722633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.950926 (E_RNA) where: Base-Base interactions energy: -358.002 where: short stacking energy: -138.670 Base-Backbone interact. energy: 0.752 local terms energy: -146.701309 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -493.048914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.048914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.509911 (E_RNA) where: Base-Base interactions energy: -345.729 where: short stacking energy: -134.248 Base-Backbone interact. energy: -0.177 local terms energy: -148.653904 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -41.769 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -487.740468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.740468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.813864 (E_RNA) where: Base-Base interactions energy: -348.107 where: short stacking energy: -124.180 Base-Backbone interact. energy: -0.007 local terms energy: -140.699971 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -39.741 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: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -471.372985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.372985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.437072 (E_RNA) where: Base-Base interactions energy: -334.986 where: short stacking energy: -130.399 Base-Backbone interact. energy: -0.018 local terms energy: -137.432588 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -358.639592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.639592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.641449 (E_RNA) where: Base-Base interactions energy: -259.483 where: short stacking energy: -99.606 Base-Backbone interact. energy: -0.749 local terms energy: -100.409602 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -29.215 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -550.435173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.435173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.602724 (E_RNA) where: Base-Base interactions energy: -382.048 where: short stacking energy: -146.558 Base-Backbone interact. energy: -0.605 local terms energy: -167.949595 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -50.483 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: 281 Temperature: 0.950000 Total energy: -530.220642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.220642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.322605 (E_RNA) where: Base-Base interactions energy: -373.774 where: short stacking energy: -153.145 Base-Backbone interact. energy: -0.074 local terms energy: -156.474014 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -526.184622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.184622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.664251 (E_RNA) where: Base-Base interactions energy: -376.785 where: short stacking energy: -147.034 Base-Backbone interact. energy: -0.002 local terms energy: -149.877204 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -45.216 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -516.919568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.919568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.104380 (E_RNA) where: Base-Base interactions energy: -374.090 where: short stacking energy: -148.127 Base-Backbone interact. energy: -0.005 local terms energy: -144.317159 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -531.481471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.481471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.592743 (E_RNA) where: Base-Base interactions energy: -380.988 where: short stacking energy: -155.204 Base-Backbone interact. energy: -0.025 local terms energy: -150.579163 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -514.383490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.383490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.561652 (E_RNA) where: Base-Base interactions energy: -369.105 where: short stacking energy: -144.406 Base-Backbone interact. energy: 0.131 local terms energy: -145.587858 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -49.389 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: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -496.348270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.348270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.131672 (E_RNA) where: Base-Base interactions energy: -342.688 where: short stacking energy: -130.516 Base-Backbone interact. energy: -0.000 local terms energy: -155.090961 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -495.974716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.974716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.442199 (E_RNA) where: Base-Base interactions energy: -361.938 where: short stacking energy: -143.898 Base-Backbone interact. energy: -0.011 local terms energy: -134.493631 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -44.291 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -486.617667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.617667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.931496 (E_RNA) where: Base-Base interactions energy: -348.698 where: short stacking energy: -131.124 Base-Backbone interact. energy: -0.019 local terms energy: -138.663546 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -361.271996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.271996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.289262 (E_RNA) where: Base-Base interactions energy: -249.031 where: short stacking energy: -89.965 Base-Backbone interact. energy: 0.845 local terms energy: -118.103385 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -27.978 Dist. restrs. and SS energy: 5.017 (S_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: 282 Temperature: 0.900000 Total energy: -548.336278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.336278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.737063 (E_RNA) where: Base-Base interactions energy: -383.737 where: short stacking energy: -154.370 Base-Backbone interact. energy: -0.008 local terms energy: -164.991892 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -541.087234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.087234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.435171 (E_RNA) where: Base-Base interactions energy: -385.539 where: short stacking energy: -154.995 Base-Backbone interact. energy: -0.000 local terms energy: -155.896085 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -522.796971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.796971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.412862 (E_RNA) where: Base-Base interactions energy: -368.866 where: short stacking energy: -153.402 Base-Backbone interact. energy: -0.074 local terms energy: -154.472676 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -48.374 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: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -524.571308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.571308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.718480 (E_RNA) where: Base-Base interactions energy: -374.032 where: short stacking energy: -148.824 Base-Backbone interact. energy: -0.019 local terms energy: -150.666897 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -519.419327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.419327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.534574 (E_RNA) where: Base-Base interactions energy: -359.174 where: short stacking energy: -141.512 Base-Backbone interact. energy: -0.002 local terms energy: -160.454939 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -523.730404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.730404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.465259 (E_RNA) where: Base-Base interactions energy: -367.671 where: short stacking energy: -147.217 Base-Backbone interact. energy: -0.023 local terms energy: -156.771991 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -496.577762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.577762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.159634 (E_RNA) where: Base-Base interactions energy: -345.036 where: short stacking energy: -133.071 Base-Backbone interact. energy: -0.002 local terms energy: -152.121682 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -481.430872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.430872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.886397 (E_RNA) where: Base-Base interactions energy: -343.057 where: short stacking energy: -136.491 Base-Backbone interact. energy: -0.001 local terms energy: -138.827751 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -45.698 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: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -488.893262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.893262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.553623 (E_RNA) where: Base-Base interactions energy: -342.554 where: short stacking energy: -127.471 Base-Backbone interact. energy: -0.784 local terms energy: -146.216191 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -371.974073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.974073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.494831 (E_RNA) where: Base-Base interactions energy: -268.263 where: short stacking energy: -104.675 Base-Backbone interact. energy: -0.013 local terms energy: -108.219133 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -27.656 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -549.935681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.935681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.251956 (E_RNA) where: Base-Base interactions energy: -391.099 where: short stacking energy: -147.819 Base-Backbone interact. energy: -0.638 local terms energy: -158.515276 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -49.819 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: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -534.922659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.922659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.403810 (E_RNA) where: Base-Base interactions energy: -376.134 where: short stacking energy: -149.897 Base-Backbone interact. energy: -0.008 local terms energy: -159.262500 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -47.925 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: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -533.040424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.040424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.172636 (E_RNA) where: Base-Base interactions energy: -375.047 where: short stacking energy: -148.196 Base-Backbone interact. energy: -0.195 local terms energy: -157.930679 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -534.087262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.087262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.187241 (E_RNA) where: Base-Base interactions energy: -374.237 where: short stacking energy: -152.843 Base-Backbone interact. energy: 0.649 local terms energy: -161.007944 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 0.100 (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: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -521.538554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.538554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.083689 (E_RNA) where: Base-Base interactions energy: -362.783 where: short stacking energy: -146.593 Base-Backbone interact. energy: -0.431 local terms energy: -158.870182 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -509.334522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.334522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.730602 (E_RNA) where: Base-Base interactions energy: -354.718 where: short stacking energy: -132.938 Base-Backbone interact. energy: -0.002 local terms energy: -155.693280 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -503.137194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.137194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.635748 (E_RNA) where: Base-Base interactions energy: -357.466 where: short stacking energy: -142.855 Base-Backbone interact. energy: -0.002 local terms energy: -146.732536 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -495.434198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.434198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.750089 (E_RNA) where: Base-Base interactions energy: -358.542 where: short stacking energy: -138.659 Base-Backbone interact. energy: -0.012 local terms energy: -137.196702 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -42.532 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: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -484.298992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.298992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.136865 (E_RNA) where: Base-Base interactions energy: -346.784 where: short stacking energy: -136.160 Base-Backbone interact. energy: -0.151 local terms energy: -138.201423 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -380.899917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.899917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.786682 (E_RNA) where: Base-Base interactions energy: -277.634 where: short stacking energy: -104.711 Base-Backbone interact. energy: 0.179 local terms energy: -107.332077 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -33.030 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -549.023266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.023266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.231463 (E_RNA) where: Base-Base interactions energy: -381.348 where: short stacking energy: -153.123 Base-Backbone interact. energy: -0.001 local terms energy: -167.881919 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -49.466 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: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -544.524164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.524164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.694027 (E_RNA) where: Base-Base interactions energy: -378.858 where: short stacking energy: -150.872 Base-Backbone interact. energy: -0.013 local terms energy: -165.823127 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -51.286 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: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -531.984484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.984484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.415050 (E_RNA) where: Base-Base interactions energy: -374.367 where: short stacking energy: -140.801 Base-Backbone interact. energy: -0.613 local terms energy: -157.434688 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -48.308 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: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -532.437838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.437838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.534345 (E_RNA) where: Base-Base interactions energy: -379.187 where: short stacking energy: -145.001 Base-Backbone interact. energy: -0.078 local terms energy: -153.269607 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -49.998 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: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -514.871905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.871905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.261302 (E_RNA) where: Base-Base interactions energy: -373.167 where: short stacking energy: -153.526 Base-Backbone interact. energy: -0.001 local terms energy: -142.093756 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -507.432164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.432164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.728075 (E_RNA) where: Base-Base interactions energy: -357.200 where: short stacking energy: -143.070 Base-Backbone interact. energy: -0.789 local terms energy: -149.739583 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -499.829869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.829869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.102209 (E_RNA) where: Base-Base interactions energy: -349.506 where: short stacking energy: -134.610 Base-Backbone interact. energy: -0.088 local terms energy: -150.508214 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -45.452 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: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -498.175575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.175575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.442940 (E_RNA) where: Base-Base interactions energy: -347.923 where: short stacking energy: -135.777 Base-Backbone interact. energy: 0.110 local terms energy: -150.629762 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -40.187 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: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -483.404071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.404071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.605667 (E_RNA) where: Base-Base interactions energy: -350.836 where: short stacking energy: -133.984 Base-Backbone interact. energy: -0.412 local terms energy: -132.357667 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -44.523 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: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -385.649208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.649208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.409277 (E_RNA) where: Base-Base interactions energy: -286.564 where: short stacking energy: -96.755 Base-Backbone interact. energy: -0.232 local terms energy: -105.613024 where: bonds (distance) C4'-P energy: -7.138 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 6.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -550.876131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.876131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.086554 (E_RNA) where: Base-Base interactions energy: -390.061 where: short stacking energy: -151.292 Base-Backbone interact. energy: -0.021 local terms energy: -161.003824 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -48.237 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: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -536.206024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.206024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.360148 (E_RNA) where: Base-Base interactions energy: -381.596 where: short stacking energy: -151.249 Base-Backbone interact. energy: -0.048 local terms energy: -154.715779 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -46.552 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: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -535.607984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.607984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.688808 (E_RNA) where: Base-Base interactions energy: -385.681 where: short stacking energy: -145.911 Base-Backbone interact. energy: -0.005 local terms energy: -150.001986 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -526.763330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.763330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.898519 (E_RNA) where: Base-Base interactions energy: -375.143 where: short stacking energy: -150.636 Base-Backbone interact. energy: -0.520 local terms energy: -151.234989 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -48.343 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: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -522.791834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.791834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.253240 (E_RNA) where: Base-Base interactions energy: -376.130 where: short stacking energy: -146.169 Base-Backbone interact. energy: -0.283 local terms energy: -146.841079 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -513.872178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.872178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.079624 (E_RNA) where: Base-Base interactions energy: -362.584 where: short stacking energy: -141.376 Base-Backbone interact. energy: -0.211 local terms energy: -151.284490 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -490.444865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.444865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.781715 (E_RNA) where: Base-Base interactions energy: -353.681 where: short stacking energy: -121.889 Base-Backbone interact. energy: -0.197 local terms energy: -136.903481 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -43.714 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -509.520873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.520873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.090197 (E_RNA) where: Base-Base interactions energy: -363.613 where: short stacking energy: -150.458 Base-Backbone interact. energy: -0.000 local terms energy: -146.476830 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -468.894407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.894407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.230665 (E_RNA) where: Base-Base interactions energy: -339.841 where: short stacking energy: -135.410 Base-Backbone interact. energy: -0.077 local terms energy: -130.135213 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -385.855095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.855095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.054756 (E_RNA) where: Base-Base interactions energy: -256.205 where: short stacking energy: -103.032 Base-Backbone interact. energy: -0.874 local terms energy: -132.975801 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -545.323845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.323845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.531856 (E_RNA) where: Base-Base interactions energy: -379.390 where: short stacking energy: -151.212 Base-Backbone interact. energy: -0.001 local terms energy: -166.140862 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -535.460361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.460361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.714408 (E_RNA) where: Base-Base interactions energy: -378.481 where: short stacking energy: -146.697 Base-Backbone interact. energy: -0.010 local terms energy: -157.365701 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -521.200111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.200111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.280103 (E_RNA) where: Base-Base interactions energy: -366.763 where: short stacking energy: -142.708 Base-Backbone interact. energy: -0.112 local terms energy: -154.405482 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -527.002399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.002399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.110789 (E_RNA) where: Base-Base interactions energy: -375.251 where: short stacking energy: -147.491 Base-Backbone interact. energy: -0.001 local terms energy: -151.953900 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -44.592 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -527.256941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.256941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.588805 (E_RNA) where: Base-Base interactions energy: -370.904 where: short stacking energy: -141.119 Base-Backbone interact. energy: -0.078 local terms energy: -156.607403 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -45.150 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: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -510.796170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.796170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.952063 (E_RNA) where: Base-Base interactions energy: -363.989 where: short stacking energy: -143.770 Base-Backbone interact. energy: -0.280 local terms energy: -146.687844 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -510.425320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.425320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.656056 (E_RNA) where: Base-Base interactions energy: -364.375 where: short stacking energy: -135.977 Base-Backbone interact. energy: -0.016 local terms energy: -146.265172 where: bonds (distance) C4'-P energy: -10.168 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -498.042247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.042247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.385614 (E_RNA) where: Base-Base interactions energy: -353.726 where: short stacking energy: -135.798 Base-Backbone interact. energy: 0.643 local terms energy: -145.303394 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -438.506312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.506312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.013253 (E_RNA) where: Base-Base interactions energy: -322.511 where: short stacking energy: -120.274 Base-Backbone interact. energy: -0.221 local terms energy: -116.280645 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -11.462 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -480.844439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.844439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.176145 (E_RNA) where: Base-Base interactions energy: -343.264 where: short stacking energy: -126.545 Base-Backbone interact. energy: -0.012 local terms energy: -139.226494 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -547.040800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.040800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.218368 (E_RNA) where: Base-Base interactions energy: -382.176 where: short stacking energy: -146.068 Base-Backbone interact. energy: 0.784 local terms energy: -167.258861 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -531.745954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.745954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.416733 (E_RNA) where: Base-Base interactions energy: -370.185 where: short stacking energy: -141.308 Base-Backbone interact. energy: -0.441 local terms energy: -163.334918 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.543 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -529.020537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.020537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.515827 (E_RNA) where: Base-Base interactions energy: -372.357 where: short stacking energy: -142.534 Base-Backbone interact. energy: -0.001 local terms energy: -157.942778 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -528.391994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.391994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.681281 (E_RNA) where: Base-Base interactions energy: -378.475 where: short stacking energy: -147.075 Base-Backbone interact. energy: -0.052 local terms energy: -150.418591 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.289 (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: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -517.318519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.318519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.824029 (E_RNA) where: Base-Base interactions energy: -366.168 where: short stacking energy: -138.398 Base-Backbone interact. energy: -0.002 local terms energy: -151.653493 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -504.832539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.832539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.009572 (E_RNA) where: Base-Base interactions energy: -357.394 where: short stacking energy: -140.835 Base-Backbone interact. energy: 1.338 local terms energy: -148.953636 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -47.962 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: 287 Temperature: 1.200000 Total energy: -489.539909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.539909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.029543 (E_RNA) where: Base-Base interactions energy: -354.523 where: short stacking energy: -139.237 Base-Backbone interact. energy: -0.049 local terms energy: -135.456825 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -49.013 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: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -484.128604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.128604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.210417 (E_RNA) where: Base-Base interactions energy: -345.244 where: short stacking energy: -140.779 Base-Backbone interact. energy: -0.009 local terms energy: -140.642587 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -465.828089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.828089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.167945 (E_RNA) where: Base-Base interactions energy: -341.845 where: short stacking energy: -125.542 Base-Backbone interact. energy: -0.242 local terms energy: -124.619613 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -479.552385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.552385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.779288 (E_RNA) where: Base-Base interactions energy: -339.982 where: short stacking energy: -126.845 Base-Backbone interact. energy: -0.008 local terms energy: -141.645317 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -539.557249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.557249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.678140 (E_RNA) where: Base-Base interactions energy: -380.920 where: short stacking energy: -149.970 Base-Backbone interact. energy: -0.139 local terms energy: -158.768624 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -541.745859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.745859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.222549 (E_RNA) where: Base-Base interactions energy: -376.566 where: short stacking energy: -152.319 Base-Backbone interact. energy: -0.009 local terms energy: -165.647154 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -50.996 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: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -546.310866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.310866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.442339 (E_RNA) where: Base-Base interactions energy: -380.501 where: short stacking energy: -150.169 Base-Backbone interact. energy: -0.001 local terms energy: -165.939770 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -51.340 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: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -531.100304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.100304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.048387 (E_RNA) where: Base-Base interactions energy: -377.232 where: short stacking energy: -144.738 Base-Backbone interact. energy: -0.001 local terms energy: -154.815210 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -51.603 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: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -523.357079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.357079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.817603 (E_RNA) where: Base-Base interactions energy: -371.257 where: short stacking energy: -143.015 Base-Backbone interact. energy: -0.000 local terms energy: -152.559845 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -517.640835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.640835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.749824 (E_RNA) where: Base-Base interactions energy: -360.235 where: short stacking energy: -138.017 Base-Backbone interact. energy: -0.168 local terms energy: -157.346211 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -494.414429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.414429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.537645 (E_RNA) where: Base-Base interactions energy: -364.464 where: short stacking energy: -143.269 Base-Backbone interact. energy: -0.036 local terms energy: -130.037740 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -482.863667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.863667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.737658 (E_RNA) where: Base-Base interactions energy: -343.948 where: short stacking energy: -128.560 Base-Backbone interact. energy: -0.005 local terms energy: -141.609076 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -461.227078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.227078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.714107 (E_RNA) where: Base-Base interactions energy: -330.778 where: short stacking energy: -118.695 Base-Backbone interact. energy: 1.234 local terms energy: -132.633667 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -470.948278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.948278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.260890 (E_RNA) where: Base-Base interactions energy: -330.077 where: short stacking energy: -121.686 Base-Backbone interact. energy: -0.031 local terms energy: -141.152637 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -41.882 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: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -534.122092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.122092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.327612 (E_RNA) where: Base-Base interactions energy: -378.598 where: short stacking energy: -144.181 Base-Backbone interact. energy: -0.101 local terms energy: -156.950084 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -543.539643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.539643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.770878 (E_RNA) where: Base-Base interactions energy: -386.352 where: short stacking energy: -150.084 Base-Backbone interact. energy: -0.293 local terms energy: -157.125740 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -48.155 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: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -522.723730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.723730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.193083 (E_RNA) where: Base-Base interactions energy: -370.882 where: short stacking energy: -144.038 Base-Backbone interact. energy: -0.002 local terms energy: -154.894814 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.585 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -530.580576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.580576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.744739 (E_RNA) where: Base-Base interactions energy: -377.148 where: short stacking energy: -142.209 Base-Backbone interact. energy: -0.001 local terms energy: -153.596217 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -47.255 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: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -521.894198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.894198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.179782 (E_RNA) where: Base-Base interactions energy: -373.595 where: short stacking energy: -146.964 Base-Backbone interact. energy: -0.007 local terms energy: -148.577942 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -517.905299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.905299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.025152 (E_RNA) where: Base-Base interactions energy: -368.485 where: short stacking energy: -147.912 Base-Backbone interact. energy: -0.782 local terms energy: -148.758172 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -47.523 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: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -486.753416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.753416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.252446 (E_RNA) where: Base-Base interactions energy: -350.313 where: short stacking energy: -141.449 Base-Backbone interact. energy: -0.014 local terms energy: -136.925630 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -41.571 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: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -494.950621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.950621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.221448 (E_RNA) where: Base-Base interactions energy: -349.377 where: short stacking energy: -136.999 Base-Backbone interact. energy: -0.124 local terms energy: -146.982059 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -41.741 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -438.007169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.007169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.490425 (E_RNA) where: Base-Base interactions energy: -322.726 where: short stacking energy: -125.816 Base-Backbone interact. energy: -0.361 local terms energy: -115.403469 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -447.081786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.081786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.506261 (E_RNA) where: Base-Base interactions energy: -324.578 where: short stacking energy: -119.756 Base-Backbone interact. energy: -0.001 local terms energy: -123.927286 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -41.053 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: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -555.730181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.730181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.896962 (E_RNA) where: Base-Base interactions energy: -393.789 where: short stacking energy: -153.470 Base-Backbone interact. energy: -0.035 local terms energy: -162.223818 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -537.678056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.678056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.339287 (E_RNA) where: Base-Base interactions energy: -377.923 where: short stacking energy: -140.935 Base-Backbone interact. energy: -0.101 local terms energy: -160.315295 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -47.584 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: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -532.437346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.437346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.231331 (E_RNA) where: Base-Base interactions energy: -370.785 where: short stacking energy: -150.717 Base-Backbone interact. energy: -0.003 local terms energy: -162.442877 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -511.153028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.153028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.690692 (E_RNA) where: Base-Base interactions energy: -364.840 where: short stacking energy: -143.854 Base-Backbone interact. energy: -0.003 local terms energy: -146.846766 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -522.438385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.438385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.608175 (E_RNA) where: Base-Base interactions energy: -380.849 where: short stacking energy: -148.378 Base-Backbone interact. energy: -0.001 local terms energy: -141.757747 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -47.969 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: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -511.379173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.379173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.757469 (E_RNA) where: Base-Base interactions energy: -362.962 where: short stacking energy: -144.191 Base-Backbone interact. energy: -0.218 local terms energy: -148.577902 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -46.717 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: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -498.683505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.683505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.493652 (E_RNA) where: Base-Base interactions energy: -347.781 where: short stacking energy: -131.406 Base-Backbone interact. energy: 0.425 local terms energy: -153.070515 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -489.388653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.388653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.584691 (E_RNA) where: Base-Base interactions energy: -351.965 where: short stacking energy: -134.422 Base-Backbone interact. energy: -0.014 local terms energy: -137.606091 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -41.335 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: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -470.273436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.273436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.586766 (E_RNA) where: Base-Base interactions energy: -344.713 where: short stacking energy: -132.895 Base-Backbone interact. energy: -0.346 local terms energy: -125.527192 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -40.803 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: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -425.461344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.461344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.775420 (E_RNA) where: Base-Base interactions energy: -305.884 where: short stacking energy: -118.443 Base-Backbone interact. energy: -0.044 local terms energy: -120.846976 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -554.592187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.592187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.697018 (E_RNA) where: Base-Base interactions energy: -387.159 where: short stacking energy: -155.652 Base-Backbone interact. energy: -0.033 local terms energy: -167.568969 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -536.431141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.431141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.909428 (E_RNA) where: Base-Base interactions energy: -377.444 where: short stacking energy: -144.744 Base-Backbone interact. energy: -0.001 local terms energy: -159.464292 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -44.685 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -537.213838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.213838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.477033 (E_RNA) where: Base-Base interactions energy: -385.693 where: short stacking energy: -152.593 Base-Backbone interact. energy: -0.003 local terms energy: -153.411848 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -520.322929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.322929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.871962 (E_RNA) where: Base-Base interactions energy: -370.856 where: short stacking energy: -148.996 Base-Backbone interact. energy: 0.138 local terms energy: -150.436184 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -503.648274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.648274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.780117 (E_RNA) where: Base-Base interactions energy: -362.218 where: short stacking energy: -137.520 Base-Backbone interact. energy: -1.337 local terms energy: -140.225807 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -513.943138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.943138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.093146 (E_RNA) where: Base-Base interactions energy: -364.470 where: short stacking energy: -139.745 Base-Backbone interact. energy: -0.070 local terms energy: -149.553614 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -498.470933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.470933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.951273 (E_RNA) where: Base-Base interactions energy: -351.888 where: short stacking energy: -129.980 Base-Backbone interact. energy: -0.108 local terms energy: -146.954886 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -47.763 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: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -471.694196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.694196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.059888 (E_RNA) where: Base-Base interactions energy: -340.974 where: short stacking energy: -121.082 Base-Backbone interact. energy: 1.295 local terms energy: -132.381222 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -476.818516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.818516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.233761 (E_RNA) where: Base-Base interactions energy: -342.063 where: short stacking energy: -127.135 Base-Backbone interact. energy: -0.114 local terms energy: -135.056668 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -44.414 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: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -459.397114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.397114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.722813 (E_RNA) where: Base-Base interactions energy: -347.411 where: short stacking energy: -134.285 Base-Backbone interact. energy: -0.773 local terms energy: -113.455073 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 1.326 (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: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -560.535062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.535062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.824086 (E_RNA) where: Base-Base interactions energy: -390.254 where: short stacking energy: -155.042 Base-Backbone interact. energy: -0.002 local terms energy: -170.567786 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -543.010741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.010741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.153157 (E_RNA) where: Base-Base interactions energy: -382.228 where: short stacking energy: -149.619 Base-Backbone interact. energy: -0.023 local terms energy: -160.902266 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -50.925 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: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -530.794382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.794382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.065035 (E_RNA) where: Base-Base interactions energy: -368.243 where: short stacking energy: -134.341 Base-Backbone interact. energy: -0.591 local terms energy: -162.231088 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -50.042 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: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -517.003563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.003563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.380293 (E_RNA) where: Base-Base interactions energy: -381.195 where: short stacking energy: -144.987 Base-Backbone interact. energy: -0.025 local terms energy: -136.838393 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -45.647 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -521.141655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.141655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.578842 (E_RNA) where: Base-Base interactions energy: -373.262 where: short stacking energy: -141.109 Base-Backbone interact. energy: -0.788 local terms energy: -147.528469 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -45.969 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: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -510.744663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.744663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.025315 (E_RNA) where: Base-Base interactions energy: -364.108 where: short stacking energy: -139.862 Base-Backbone interact. energy: -0.004 local terms energy: -146.913690 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -514.047285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.047285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.400543 (E_RNA) where: Base-Base interactions energy: -365.278 where: short stacking energy: -140.043 Base-Backbone interact. energy: -0.015 local terms energy: -149.482096 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -495.228320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.228320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.712899 (E_RNA) where: Base-Base interactions energy: -361.190 where: short stacking energy: -133.984 Base-Backbone interact. energy: -0.044 local terms energy: -134.478453 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -475.442233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.442233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.192451 (E_RNA) where: Base-Base interactions energy: -342.969 where: short stacking energy: -126.219 Base-Backbone interact. energy: -0.002 local terms energy: -133.221896 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -464.044268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.044268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.639524 (E_RNA) where: Base-Base interactions energy: -342.228 where: short stacking energy: -127.467 Base-Backbone interact. energy: -0.167 local terms energy: -122.741478 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -543.792275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.792275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.805297 (E_RNA) where: Base-Base interactions energy: -390.303 where: short stacking energy: -150.147 Base-Backbone interact. energy: -0.001 local terms energy: -153.777595 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -544.576019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.576019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.018135 (E_RNA) where: Base-Base interactions energy: -387.105 where: short stacking energy: -155.321 Base-Backbone interact. energy: -0.001 local terms energy: -157.912506 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -539.769072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.769072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.434286 (E_RNA) where: Base-Base interactions energy: -389.493 where: short stacking energy: -158.666 Base-Backbone interact. energy: 0.806 local terms energy: -154.161081 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.414 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -518.786172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.786172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.218332 (E_RNA) where: Base-Base interactions energy: -369.891 where: short stacking energy: -143.623 Base-Backbone interact. energy: -0.001 local terms energy: -149.447094 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -518.854362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.854362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.232205 (E_RNA) where: Base-Base interactions energy: -369.470 where: short stacking energy: -144.227 Base-Backbone interact. energy: -0.205 local terms energy: -150.557920 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -515.866841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.866841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.467434 (E_RNA) where: Base-Base interactions energy: -355.323 where: short stacking energy: -137.060 Base-Backbone interact. energy: -0.008 local terms energy: -161.137235 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -47.092 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: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -491.113066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.113066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.564680 (E_RNA) where: Base-Base interactions energy: -347.938 where: short stacking energy: -130.957 Base-Backbone interact. energy: -0.018 local terms energy: -144.378734 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -44.449 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -489.609394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.609394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.739372 (E_RNA) where: Base-Base interactions energy: -353.590 where: short stacking energy: -136.406 Base-Backbone interact. energy: -0.002 local terms energy: -136.147769 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -474.255526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.255526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.540129 (E_RNA) where: Base-Base interactions energy: -338.654 where: short stacking energy: -129.684 Base-Backbone interact. energy: -0.010 local terms energy: -135.875395 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -487.257517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.257517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.493916 (E_RNA) where: Base-Base interactions energy: -350.532 where: short stacking energy: -138.560 Base-Backbone interact. energy: -0.004 local terms energy: -138.491530 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -15.772 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: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -546.951130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.951130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.058795 (E_RNA) where: Base-Base interactions energy: -385.212 where: short stacking energy: -150.163 Base-Backbone interact. energy: -0.110 local terms energy: -161.737048 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -538.028978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.028978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.118631 (E_RNA) where: Base-Base interactions energy: -379.552 where: short stacking energy: -150.664 Base-Backbone interact. energy: -0.000 local terms energy: -158.565945 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -535.256649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.256649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.853469 (E_RNA) where: Base-Base interactions energy: -376.913 where: short stacking energy: -145.951 Base-Backbone interact. energy: -0.007 local terms energy: -159.101184 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.597 (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: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -527.558789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.558789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.931395 (E_RNA) where: Base-Base interactions energy: -378.233 where: short stacking energy: -150.113 Base-Backbone interact. energy: -0.127 local terms energy: -155.307441 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.736 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -521.044615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.044615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.817596 (E_RNA) where: Base-Base interactions energy: -358.597 where: short stacking energy: -140.697 Base-Backbone interact. energy: -0.286 local terms energy: -162.934659 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -48.990 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: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -497.688096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.688096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.104462 (E_RNA) where: Base-Base interactions energy: -350.479 where: short stacking energy: -139.253 Base-Backbone interact. energy: -0.003 local terms energy: -147.622610 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -505.261247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.261247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.427192 (E_RNA) where: Base-Base interactions energy: -357.934 where: short stacking energy: -133.928 Base-Backbone interact. energy: -0.001 local terms energy: -147.880855 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -508.843922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.843922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.283628 (E_RNA) where: Base-Base interactions energy: -363.809 where: short stacking energy: -141.145 Base-Backbone interact. energy: -0.064 local terms energy: -145.410894 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -473.300600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.300600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.958250 (E_RNA) where: Base-Base interactions energy: -336.606 where: short stacking energy: -131.616 Base-Backbone interact. energy: -0.006 local terms energy: -137.345995 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -43.881 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: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -455.020065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.020065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.637529 (E_RNA) where: Base-Base interactions energy: -321.648 where: short stacking energy: -120.330 Base-Backbone interact. energy: -0.254 local terms energy: -135.038108 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -551.041475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.041475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.198296 (E_RNA) where: Base-Base interactions energy: -394.490 where: short stacking energy: -156.350 Base-Backbone interact. energy: -0.001 local terms energy: -156.707449 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -543.263799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.263799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.323041 (E_RNA) where: Base-Base interactions energy: -380.323 where: short stacking energy: -149.117 Base-Backbone interact. energy: -0.012 local terms energy: -164.252987 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -521.602029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.602029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.711389 (E_RNA) where: Base-Base interactions energy: -368.519 where: short stacking energy: -141.863 Base-Backbone interact. energy: -0.651 local terms energy: -152.548636 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -520.391567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.391567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.719934 (E_RNA) where: Base-Base interactions energy: -365.833 where: short stacking energy: -144.727 Base-Backbone interact. energy: 0.211 local terms energy: -155.097870 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -48.258 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: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -518.487824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.487824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.627341 (E_RNA) where: Base-Base interactions energy: -374.059 where: short stacking energy: -147.578 Base-Backbone interact. energy: -0.014 local terms energy: -144.554126 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -505.293090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.293090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.751927 (E_RNA) where: Base-Base interactions energy: -359.232 where: short stacking energy: -139.963 Base-Backbone interact. energy: 0.224 local terms energy: -146.743747 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -49.114 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: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -498.982225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.982225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.449551 (E_RNA) where: Base-Base interactions energy: -362.644 where: short stacking energy: -147.456 Base-Backbone interact. energy: -0.176 local terms energy: -138.641266 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -493.443178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.443178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.563381 (E_RNA) where: Base-Base interactions energy: -348.329 where: short stacking energy: -128.930 Base-Backbone interact. energy: -0.217 local terms energy: -145.017254 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -44.688 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -468.271760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.271760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.960142 (E_RNA) where: Base-Base interactions energy: -336.305 where: short stacking energy: -129.296 Base-Backbone interact. energy: -0.001 local terms energy: -134.440460 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.786 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -446.417140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.417140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.907645 (E_RNA) where: Base-Base interactions energy: -321.715 where: short stacking energy: -122.701 Base-Backbone interact. energy: 0.959 local terms energy: -128.151642 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -551.928844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.928844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.029820 (E_RNA) where: Base-Base interactions energy: -389.482 where: short stacking energy: -153.098 Base-Backbone interact. energy: -0.042 local terms energy: -162.506318 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -546.928824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.928824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.429073 (E_RNA) where: Base-Base interactions energy: -386.342 where: short stacking energy: -152.441 Base-Backbone interact. energy: -0.001 local terms energy: -161.086161 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -540.726778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.726778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.041184 (E_RNA) where: Base-Base interactions energy: -378.979 where: short stacking energy: -146.850 Base-Backbone interact. energy: -0.002 local terms energy: -162.060442 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -46.949 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: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -527.395472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.395472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.017797 (E_RNA) where: Base-Base interactions energy: -374.721 where: short stacking energy: -147.080 Base-Backbone interact. energy: -0.022 local terms energy: -153.274437 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -46.779 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: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -516.134937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.134937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.943080 (E_RNA) where: Base-Base interactions energy: -369.096 where: short stacking energy: -145.513 Base-Backbone interact. energy: -0.007 local terms energy: -147.840499 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -44.884 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: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -514.316529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.316529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.646724 (E_RNA) where: Base-Base interactions energy: -369.510 where: short stacking energy: -141.141 Base-Backbone interact. energy: -0.005 local terms energy: -145.155920 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -494.230904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.230904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.346800 (E_RNA) where: Base-Base interactions energy: -348.969 where: short stacking energy: -135.112 Base-Backbone interact. energy: -0.010 local terms energy: -145.367501 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -44.853 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: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -470.123517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.123517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.793161 (E_RNA) where: Base-Base interactions energy: -337.448 where: short stacking energy: -117.110 Base-Backbone interact. energy: -0.102 local terms energy: -133.242800 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -479.891637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.891637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.144077 (E_RNA) where: Base-Base interactions energy: -344.970 where: short stacking energy: -128.453 Base-Backbone interact. energy: -0.001 local terms energy: -135.172529 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -456.493134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.493134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.662466 (E_RNA) where: Base-Base interactions energy: -332.931 where: short stacking energy: -119.121 Base-Backbone interact. energy: -0.645 local terms energy: -124.086168 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -543.255521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.255521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.526074 (E_RNA) where: Base-Base interactions energy: -381.644 where: short stacking energy: -149.495 Base-Backbone interact. energy: -0.004 local terms energy: -161.878719 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -50.519 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: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -541.532945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.532945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.098358 (E_RNA) where: Base-Base interactions energy: -379.861 where: short stacking energy: -151.500 Base-Backbone interact. energy: -0.000 local terms energy: -162.237217 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -534.388215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.388215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.591762 (E_RNA) where: Base-Base interactions energy: -383.387 where: short stacking energy: -149.709 Base-Backbone interact. energy: -0.001 local terms energy: -151.204196 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -49.484 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: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -524.333828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.333828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.704413 (E_RNA) where: Base-Base interactions energy: -363.557 where: short stacking energy: -136.906 Base-Backbone interact. energy: -0.001 local terms energy: -161.146007 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -509.531153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.531153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.607968 (E_RNA) where: Base-Base interactions energy: -360.399 where: short stacking energy: -137.185 Base-Backbone interact. energy: -0.181 local terms energy: -149.027575 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -46.679 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: 297 Temperature: 1.150000 Total energy: -503.233516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.233516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.824645 (E_RNA) where: Base-Base interactions energy: -357.260 where: short stacking energy: -137.494 Base-Backbone interact. energy: -0.600 local terms energy: -145.964928 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -46.749 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: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -504.611727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.611727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.135555 (E_RNA) where: Base-Base interactions energy: -363.088 where: short stacking energy: -142.798 Base-Backbone interact. energy: -0.041 local terms energy: -142.005866 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -495.919647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.919647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.099180 (E_RNA) where: Base-Base interactions energy: -362.941 where: short stacking energy: -137.259 Base-Backbone interact. energy: -0.034 local terms energy: -133.124475 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -45.767 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: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -485.611829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.611829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.042610 (E_RNA) where: Base-Base interactions energy: -349.363 where: short stacking energy: -129.432 Base-Backbone interact. energy: 0.947 local terms energy: -137.627112 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -450.911246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.911246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.812279 (E_RNA) where: Base-Base interactions energy: -330.746 where: short stacking energy: -122.396 Base-Backbone interact. energy: -0.016 local terms energy: -124.013363 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.963 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -546.317587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.317587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.430888 (E_RNA) where: Base-Base interactions energy: -386.167 where: short stacking energy: -151.077 Base-Backbone interact. energy: -0.047 local terms energy: -160.217674 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -535.969099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.969099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.374389 (E_RNA) where: Base-Base interactions energy: -367.788 where: short stacking energy: -138.486 Base-Backbone interact. energy: -0.009 local terms energy: -168.577108 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -45.953 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: 298 Temperature: 1.000000 Total energy: -542.509321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.509321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.745061 (E_RNA) where: Base-Base interactions energy: -378.217 where: short stacking energy: -150.457 Base-Backbone interact. energy: -0.001 local terms energy: -164.673874 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -528.720216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.720216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.524021 (E_RNA) where: Base-Base interactions energy: -372.249 where: short stacking energy: -149.295 Base-Backbone interact. energy: -0.167 local terms energy: -157.108639 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -49.158 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: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -510.601600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.601600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.674399 (E_RNA) where: Base-Base interactions energy: -363.256 where: short stacking energy: -138.781 Base-Backbone interact. energy: -0.484 local terms energy: -148.543481 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -491.458658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.458658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.378352 (E_RNA) where: Base-Base interactions energy: -345.481 where: short stacking energy: -131.648 Base-Backbone interact. energy: -0.013 local terms energy: -146.884309 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -494.487477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.487477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.762139 (E_RNA) where: Base-Base interactions energy: -356.932 where: short stacking energy: -140.689 Base-Backbone interact. energy: -0.004 local terms energy: -137.825736 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -46.912 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: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -491.144812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.144812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.530788 (E_RNA) where: Base-Base interactions energy: -352.604 where: short stacking energy: -135.301 Base-Backbone interact. energy: -0.074 local terms energy: -138.853160 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -44.097 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: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -477.007264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.007264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.317956 (E_RNA) where: Base-Base interactions energy: -336.169 where: short stacking energy: -133.097 Base-Backbone interact. energy: 1.469 local terms energy: -143.617312 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -448.850630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.850630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.424363 (E_RNA) where: Base-Base interactions energy: -334.424 where: short stacking energy: -121.196 Base-Backbone interact. energy: -0.158 local terms energy: -114.842681 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -547.007232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.007232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.478545 (E_RNA) where: Base-Base interactions energy: -388.726 where: short stacking energy: -154.572 Base-Backbone interact. energy: -0.005 local terms energy: -158.747158 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -532.495916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.495916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.880281 (E_RNA) where: Base-Base interactions energy: -373.006 where: short stacking energy: -147.541 Base-Backbone interact. energy: -0.036 local terms energy: -159.838361 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -51.430 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: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -526.624039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.624039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.950596 (E_RNA) where: Base-Base interactions energy: -372.961 where: short stacking energy: -146.902 Base-Backbone interact. energy: -0.007 local terms energy: -153.981813 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -522.656572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.656572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.206553 (E_RNA) where: Base-Base interactions energy: -366.903 where: short stacking energy: -146.823 Base-Backbone interact. energy: -0.005 local terms energy: -156.298868 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -519.335027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.335027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.743272 (E_RNA) where: Base-Base interactions energy: -377.742 where: short stacking energy: -153.221 Base-Backbone interact. energy: -0.030 local terms energy: -141.970655 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -48.639 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: 299 Temperature: 1.150000 Total energy: -500.002086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.002086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.191916 (E_RNA) where: Base-Base interactions energy: -358.814 where: short stacking energy: -135.836 Base-Backbone interact. energy: -0.017 local terms energy: -141.361148 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -502.582059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.582059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.908231 (E_RNA) where: Base-Base interactions energy: -350.235 where: short stacking energy: -127.503 Base-Backbone interact. energy: -0.001 local terms energy: -152.671513 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -46.160 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: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -500.599531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.599531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.640786 (E_RNA) where: Base-Base interactions energy: -367.871 where: short stacking energy: -143.499 Base-Backbone interact. energy: -0.955 local terms energy: -132.665285 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -490.621415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.621415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.993534 (E_RNA) where: Base-Base interactions energy: -344.574 where: short stacking energy: -126.930 Base-Backbone interact. energy: -0.002 local terms energy: -146.417757 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -463.427779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.427779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.690260 (E_RNA) where: Base-Base interactions energy: -331.118 where: short stacking energy: -126.212 Base-Backbone interact. energy: -0.007 local terms energy: -133.437672 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -545.151477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.151477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.390651 (E_RNA) where: Base-Base interactions energy: -385.170 where: short stacking energy: -150.888 Base-Backbone interact. energy: -0.001 local terms energy: -161.450942 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -528.798648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.798648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.397957 (E_RNA) where: Base-Base interactions energy: -364.009 where: short stacking energy: -148.529 Base-Backbone interact. energy: -0.009 local terms energy: -165.380026 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -47.308 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: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -527.222362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.222362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.465255 (E_RNA) where: Base-Base interactions energy: -375.982 where: short stacking energy: -143.537 Base-Backbone interact. energy: -0.001 local terms energy: -152.791787 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -528.843363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.843363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.022164 (E_RNA) where: Base-Base interactions energy: -375.994 where: short stacking energy: -148.774 Base-Backbone interact. energy: -0.168 local terms energy: -152.860116 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -537.179368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.179368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.244620 (E_RNA) where: Base-Base interactions energy: -374.585 where: short stacking energy: -145.327 Base-Backbone interact. energy: -0.123 local terms energy: -162.819675 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -512.529322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.529322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.738091 (E_RNA) where: Base-Base interactions energy: -363.208 where: short stacking energy: -136.692 Base-Backbone interact. energy: -0.001 local terms energy: -149.528615 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -46.670 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: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -483.708053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.708053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.297124 (E_RNA) where: Base-Base interactions energy: -358.976 where: short stacking energy: -141.174 Base-Backbone interact. energy: -0.249 local terms energy: -125.071193 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -495.917091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.917091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.292307 (E_RNA) where: Base-Base interactions energy: -355.168 where: short stacking energy: -134.234 Base-Backbone interact. energy: -0.083 local terms energy: -141.041003 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -43.606 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: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -485.566202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.566202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.747741 (E_RNA) where: Base-Base interactions energy: -360.342 where: short stacking energy: -135.689 Base-Backbone interact. energy: -0.295 local terms energy: -126.609206 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -453.043264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.043264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.255628 (E_RNA) where: Base-Base interactions energy: -330.853 where: short stacking energy: -123.516 Base-Backbone interact. energy: -0.010 local terms energy: -124.937826 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -536.948948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.948948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.321686 (E_RNA) where: Base-Base interactions energy: -385.296 where: short stacking energy: -150.665 Base-Backbone interact. energy: -0.415 local terms energy: -151.610882 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -49.205 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: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -537.061914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.061914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.233665 (E_RNA) where: Base-Base interactions energy: -383.395 where: short stacking energy: -152.185 Base-Backbone interact. energy: -0.099 local terms energy: -154.306087 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -524.580617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.580617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.728533 (E_RNA) where: Base-Base interactions energy: -370.640 where: short stacking energy: -148.403 Base-Backbone interact. energy: -0.009 local terms energy: -155.761794 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -534.440815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.440815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.879328 (E_RNA) where: Base-Base interactions energy: -384.008 where: short stacking energy: -154.182 Base-Backbone interact. energy: -0.002 local terms energy: -150.869191 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -47.509 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: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -512.365247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.365247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.506290 (E_RNA) where: Base-Base interactions energy: -365.344 where: short stacking energy: -139.918 Base-Backbone interact. energy: -0.290 local terms energy: -146.872820 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -521.151483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.151483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.724358 (E_RNA) where: Base-Base interactions energy: -374.472 where: short stacking energy: -147.120 Base-Backbone interact. energy: -0.010 local terms energy: -147.242543 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -485.801525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.801525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.964798 (E_RNA) where: Base-Base interactions energy: -344.601 where: short stacking energy: -123.886 Base-Backbone interact. energy: -0.016 local terms energy: -141.348076 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -40.864 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -491.598059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.598059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.988146 (E_RNA) where: Base-Base interactions energy: -363.904 where: short stacking energy: -143.365 Base-Backbone interact. energy: -0.007 local terms energy: -128.579753 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -477.097702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.097702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.149359 (E_RNA) where: Base-Base interactions energy: -343.115 where: short stacking energy: -132.550 Base-Backbone interact. energy: -0.003 local terms energy: -135.032010 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -466.312614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.312614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.672160 (E_RNA) where: Base-Base interactions energy: -338.175 where: short stacking energy: -124.366 Base-Backbone interact. energy: -0.193 local terms energy: -129.069016 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -11.029 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -551.778006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.778006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.989263 (E_RNA) where: Base-Base interactions energy: -384.695 where: short stacking energy: -150.924 Base-Backbone interact. energy: -0.029 local terms energy: -167.265932 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -52.590 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -554.228938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.228938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.451951 (E_RNA) where: Base-Base interactions energy: -389.505 where: short stacking energy: -159.386 Base-Backbone interact. energy: -0.043 local terms energy: -164.903491 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -534.640839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.640839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.323806 (E_RNA) where: Base-Base interactions energy: -369.501 where: short stacking energy: -149.090 Base-Backbone interact. energy: 0.251 local terms energy: -166.074472 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -524.982105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.982105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.564894 (E_RNA) where: Base-Base interactions energy: -371.253 where: short stacking energy: -146.994 Base-Backbone interact. energy: -0.047 local terms energy: -156.764602 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.500 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -513.400035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.400035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.822899 (E_RNA) where: Base-Base interactions energy: -363.888 where: short stacking energy: -140.880 Base-Backbone interact. energy: -0.001 local terms energy: -149.934426 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -48.283 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: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -517.403991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.403991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.541860 (E_RNA) where: Base-Base interactions energy: -372.614 where: short stacking energy: -149.160 Base-Backbone interact. energy: -0.002 local terms energy: -144.925530 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -21.197 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: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -506.030277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.030277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.238969 (E_RNA) where: Base-Base interactions energy: -361.269 where: short stacking energy: -141.314 Base-Backbone interact. energy: -0.871 local terms energy: -144.133339 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -503.226763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.226763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.382386 (E_RNA) where: Base-Base interactions energy: -355.064 where: short stacking energy: -141.424 Base-Backbone interact. energy: -0.017 local terms energy: -148.301044 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -480.010113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.010113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.465321 (E_RNA) where: Base-Base interactions energy: -340.156 where: short stacking energy: -124.380 Base-Backbone interact. energy: -0.005 local terms energy: -141.213940 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -484.478824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.478824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.880823 (E_RNA) where: Base-Base interactions energy: -357.279 where: short stacking energy: -138.315 Base-Backbone interact. energy: -0.001 local terms energy: -127.601102 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -40.392 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: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -548.986517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.986517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.046878 (E_RNA) where: Base-Base interactions energy: -382.858 where: short stacking energy: -151.737 Base-Backbone interact. energy: -0.157 local terms energy: -166.046686 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -541.812603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.812603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.034669 (E_RNA) where: Base-Base interactions energy: -375.656 where: short stacking energy: -147.093 Base-Backbone interact. energy: -0.000 local terms energy: -166.378021 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -48.001 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: 303 Temperature: 1.000000 Total energy: -535.442680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.442680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.697593 (E_RNA) where: Base-Base interactions energy: -380.095 where: short stacking energy: -153.896 Base-Backbone interact. energy: -0.000 local terms energy: -155.602149 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -517.835311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.835311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.205226 (E_RNA) where: Base-Base interactions energy: -366.636 where: short stacking energy: -143.455 Base-Backbone interact. energy: -0.241 local terms energy: -151.328515 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -514.924965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.924965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.191018 (E_RNA) where: Base-Base interactions energy: -373.486 where: short stacking energy: -141.926 Base-Backbone interact. energy: 0.659 local terms energy: -142.364591 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -46.103 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: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -503.703808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.703808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.077894 (E_RNA) where: Base-Base interactions energy: -363.161 where: short stacking energy: -137.567 Base-Backbone interact. energy: -0.108 local terms energy: -140.809385 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -43.401 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: 303 Temperature: 1.200000 Total energy: -502.014636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.014636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.317693 (E_RNA) where: Base-Base interactions energy: -348.880 where: short stacking energy: -126.479 Base-Backbone interact. energy: -0.002 local terms energy: -153.798511 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -45.930 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -488.970819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.970819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.557650 (E_RNA) where: Base-Base interactions energy: -348.872 where: short stacking energy: -138.907 Base-Backbone interact. energy: -0.025 local terms energy: -140.660730 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -42.691 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -472.559904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.559904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.409782 (E_RNA) where: Base-Base interactions energy: -336.571 where: short stacking energy: -130.738 Base-Backbone interact. energy: -0.007 local terms energy: -136.832279 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -45.840 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: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -481.945023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.945023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.139834 (E_RNA) where: Base-Base interactions energy: -339.499 where: short stacking energy: -121.720 Base-Backbone interact. energy: -0.034 local terms energy: -142.607200 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -43.598 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -549.690838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.690838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.990456 (E_RNA) where: Base-Base interactions energy: -388.172 where: short stacking energy: -153.930 Base-Backbone interact. energy: -0.440 local terms energy: -162.511513 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -545.936065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.936065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.129645 (E_RNA) where: Base-Base interactions energy: -383.819 where: short stacking energy: -151.119 Base-Backbone interact. energy: -0.321 local terms energy: -161.989858 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -536.151197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.151197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.371551 (E_RNA) where: Base-Base interactions energy: -384.288 where: short stacking energy: -152.966 Base-Backbone interact. energy: -0.056 local terms energy: -152.264041 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -521.048400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.048400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.434963 (E_RNA) where: Base-Base interactions energy: -373.643 where: short stacking energy: -142.916 Base-Backbone interact. energy: -0.000 local terms energy: -147.791394 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -510.611466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.611466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.538345 (E_RNA) where: Base-Base interactions energy: -354.402 where: short stacking energy: -144.349 Base-Backbone interact. energy: -0.043 local terms energy: -157.092757 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -513.502982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.502982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.096905 (E_RNA) where: Base-Base interactions energy: -362.178 where: short stacking energy: -138.089 Base-Backbone interact. energy: -0.140 local terms energy: -152.380624 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -485.443739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.443739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.860252 (E_RNA) where: Base-Base interactions energy: -346.031 where: short stacking energy: -131.570 Base-Backbone interact. energy: -0.157 local terms energy: -139.672181 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -485.707752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.707752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.041947 (E_RNA) where: Base-Base interactions energy: -345.800 where: short stacking energy: -133.331 Base-Backbone interact. energy: -0.377 local terms energy: -139.865423 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -483.343430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.343430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.186641 (E_RNA) where: Base-Base interactions energy: -337.865 where: short stacking energy: -134.048 Base-Backbone interact. energy: -0.075 local terms energy: -147.246401 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -47.719 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: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -487.117220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.117220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.551606 (E_RNA) where: Base-Base interactions energy: -356.868 where: short stacking energy: -135.662 Base-Backbone interact. energy: -0.005 local terms energy: -130.678293 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -42.849 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: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -548.109884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.109884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.375883 (E_RNA) where: Base-Base interactions energy: -384.537 where: short stacking energy: -155.099 Base-Backbone interact. energy: -0.122 local terms energy: -166.575326 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.858 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -544.563549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.563549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.982794 (E_RNA) where: Base-Base interactions energy: -389.666 where: short stacking energy: -159.525 Base-Backbone interact. energy: -0.043 local terms energy: -155.274044 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -543.790585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.790585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.301670 (E_RNA) where: Base-Base interactions energy: -376.063 where: short stacking energy: -151.857 Base-Backbone interact. energy: -0.024 local terms energy: -168.908811 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.511 (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: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -519.801901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.801901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.355673 (E_RNA) where: Base-Base interactions energy: -360.237 where: short stacking energy: -139.094 Base-Backbone interact. energy: -0.267 local terms energy: -159.851202 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -45.867 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: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -516.349924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.349924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.587147 (E_RNA) where: Base-Base interactions energy: -374.985 where: short stacking energy: -145.749 Base-Backbone interact. energy: -0.474 local terms energy: -141.128000 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -44.516 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: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -502.335039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.335039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.962670 (E_RNA) where: Base-Base interactions energy: -363.213 where: short stacking energy: -146.170 Base-Backbone interact. energy: -0.004 local terms energy: -139.933993 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -505.506455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.506455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.046494 (E_RNA) where: Base-Base interactions energy: -365.828 where: short stacking energy: -144.895 Base-Backbone interact. energy: -0.008 local terms energy: -140.210334 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -48.253 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: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -476.132104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.132104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.588031 (E_RNA) where: Base-Base interactions energy: -347.253 where: short stacking energy: -126.817 Base-Backbone interact. energy: -0.165 local terms energy: -130.365855 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -482.149613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.149613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.776095 (E_RNA) where: Base-Base interactions energy: -344.612 where: short stacking energy: -132.098 Base-Backbone interact. energy: -0.136 local terms energy: -138.028124 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -43.346 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: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -482.104260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.104260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.934572 (E_RNA) where: Base-Base interactions energy: -354.574 where: short stacking energy: -137.621 Base-Backbone interact. energy: -0.296 local terms energy: -128.064228 where: bonds (distance) C4'-P energy: -12.771 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -44.863 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: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -543.046434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.046434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.228415 (E_RNA) where: Base-Base interactions energy: -384.051 where: short stacking energy: -149.470 Base-Backbone interact. energy: -0.001 local terms energy: -159.177226 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -47.593 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: 306 Temperature: 0.950000 Total energy: -535.072086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.072086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.702779 (E_RNA) where: Base-Base interactions energy: -380.141 where: short stacking energy: -145.747 Base-Backbone interact. energy: -0.001 local terms energy: -157.207071 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -543.290848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.290848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.824891 (E_RNA) where: Base-Base interactions energy: -384.681 where: short stacking energy: -151.093 Base-Backbone interact. energy: 0.561 local terms energy: -159.705210 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -533.245499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.245499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.622494 (E_RNA) where: Base-Base interactions energy: -375.516 where: short stacking energy: -151.063 Base-Backbone interact. energy: -0.000 local terms energy: -158.106485 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -517.997167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.997167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.903635 (E_RNA) where: Base-Base interactions energy: -365.368 where: short stacking energy: -147.326 Base-Backbone interact. energy: -0.001 local terms energy: -153.897393 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -503.572993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.572993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.008686 (E_RNA) where: Base-Base interactions energy: -361.631 where: short stacking energy: -143.818 Base-Backbone interact. energy: -0.023 local terms energy: -142.355336 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -497.521507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.521507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.257302 (E_RNA) where: Base-Base interactions energy: -351.276 where: short stacking energy: -139.462 Base-Backbone interact. energy: 0.275 local terms energy: -147.256124 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -487.802589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.802589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.129229 (E_RNA) where: Base-Base interactions energy: -356.317 where: short stacking energy: -132.417 Base-Backbone interact. energy: -0.013 local terms energy: -131.799150 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -468.375976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.375976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.693729 (E_RNA) where: Base-Base interactions energy: -347.954 where: short stacking energy: -135.898 Base-Backbone interact. energy: 0.262 local terms energy: -121.001587 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -42.503 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: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -483.477056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.477056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.089647 (E_RNA) where: Base-Base interactions energy: -340.927 where: short stacking energy: -126.671 Base-Backbone interact. energy: -0.227 local terms energy: -142.935497 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -42.367 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: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -539.122606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.122606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.828905 (E_RNA) where: Base-Base interactions energy: -380.113 where: short stacking energy: -149.883 Base-Backbone interact. energy: -0.055 local terms energy: -160.156632 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -533.536677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.536677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.896572 (E_RNA) where: Base-Base interactions energy: -375.232 where: short stacking energy: -149.415 Base-Backbone interact. energy: -0.488 local terms energy: -158.206734 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -534.441907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.441907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.584763 (E_RNA) where: Base-Base interactions energy: -380.817 where: short stacking energy: -149.755 Base-Backbone interact. energy: -0.305 local terms energy: -153.463049 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -520.020493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.020493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.560502 (E_RNA) where: Base-Base interactions energy: -368.982 where: short stacking energy: -144.503 Base-Backbone interact. energy: -0.037 local terms energy: -151.542020 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -529.538929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.538929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.729608 (E_RNA) where: Base-Base interactions energy: -373.179 where: short stacking energy: -140.499 Base-Backbone interact. energy: -0.003 local terms energy: -156.548405 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -47.788 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: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -498.188075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.188075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.588087 (E_RNA) where: Base-Base interactions energy: -355.820 where: short stacking energy: -134.795 Base-Backbone interact. energy: -0.015 local terms energy: -143.406309 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -488.459491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.459491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.901571 (E_RNA) where: Base-Base interactions energy: -344.544 where: short stacking energy: -130.141 Base-Backbone interact. energy: -0.041 local terms energy: -144.881848 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -45.665 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -486.435930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.435930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.035701 (E_RNA) where: Base-Base interactions energy: -348.428 where: short stacking energy: -131.717 Base-Backbone interact. energy: -0.206 local terms energy: -138.465459 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -481.959351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.959351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.498965 (E_RNA) where: Base-Base interactions energy: -348.222 where: short stacking energy: -134.920 Base-Backbone interact. energy: -0.075 local terms energy: -134.266418 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: 0.540 (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: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -437.736734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.736734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.039637 (E_RNA) where: Base-Base interactions energy: -322.939 where: short stacking energy: -112.624 Base-Backbone interact. energy: -0.167 local terms energy: -114.933053 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -550.819776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.819776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.901954 (E_RNA) where: Base-Base interactions energy: -387.241 where: short stacking energy: -154.172 Base-Backbone interact. energy: -0.017 local terms energy: -163.643696 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -51.126 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: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -537.774618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.774618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.973396 (E_RNA) where: Base-Base interactions energy: -385.826 where: short stacking energy: -158.118 Base-Backbone interact. energy: -0.122 local terms energy: -152.341325 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -534.807932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.807932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.005587 (E_RNA) where: Base-Base interactions energy: -384.866 where: short stacking energy: -157.160 Base-Backbone interact. energy: -0.005 local terms energy: -150.803155 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -532.063505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.063505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.543064 (E_RNA) where: Base-Base interactions energy: -375.107 where: short stacking energy: -148.077 Base-Backbone interact. energy: -0.002 local terms energy: -157.433573 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -47.099 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: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -516.969568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.969568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.238588 (E_RNA) where: Base-Base interactions energy: -367.161 where: short stacking energy: -140.920 Base-Backbone interact. energy: -0.673 local terms energy: -149.404621 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -50.363 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: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -513.862771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.862771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.084779 (E_RNA) where: Base-Base interactions energy: -365.942 where: short stacking energy: -137.940 Base-Backbone interact. energy: -0.001 local terms energy: -148.141808 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -510.426418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.426418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.069542 (E_RNA) where: Base-Base interactions energy: -357.436 where: short stacking energy: -144.632 Base-Backbone interact. energy: -0.061 local terms energy: -153.996580 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -484.727964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.727964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.382880 (E_RNA) where: Base-Base interactions energy: -339.982 where: short stacking energy: -131.125 Base-Backbone interact. energy: -0.026 local terms energy: -146.747312 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -481.316220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.316220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.567413 (E_RNA) where: Base-Base interactions energy: -341.021 where: short stacking energy: -127.687 Base-Backbone interact. energy: -0.040 local terms energy: -140.506342 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -47.120 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: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -416.500952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.500952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.464919 (E_RNA) where: Base-Base interactions energy: -313.404 where: short stacking energy: -120.734 Base-Backbone interact. energy: -0.109 local terms energy: -104.951743 where: bonds (distance) C4'-P energy: -11.235 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -34.090 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -543.637240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.637240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.745474 (E_RNA) where: Base-Base interactions energy: -385.863 where: short stacking energy: -148.379 Base-Backbone interact. energy: -0.001 local terms energy: -158.120416 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -541.387844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.387844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.101046 (E_RNA) where: Base-Base interactions energy: -384.381 where: short stacking energy: -153.014 Base-Backbone interact. energy: -0.299 local terms energy: -157.421046 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -49.393 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: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -520.546308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.546308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.859240 (E_RNA) where: Base-Base interactions energy: -368.443 where: short stacking energy: -144.723 Base-Backbone interact. energy: -0.043 local terms energy: -152.487236 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.313 (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: 309 Temperature: 1.050000 Total energy: -524.884706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.884706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.641349 (E_RNA) where: Base-Base interactions energy: -359.396 where: short stacking energy: -139.618 Base-Backbone interact. energy: -0.040 local terms energy: -166.301677 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -44.361 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -522.567385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.567385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.727229 (E_RNA) where: Base-Base interactions energy: -366.341 where: short stacking energy: -141.402 Base-Backbone interact. energy: -0.093 local terms energy: -156.293214 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -46.676 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: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -512.158406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.158406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.497283 (E_RNA) where: Base-Base interactions energy: -374.849 where: short stacking energy: -151.441 Base-Backbone interact. energy: -0.007 local terms energy: -140.902595 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.261 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -495.842475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.842475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.981266 (E_RNA) where: Base-Base interactions energy: -350.287 where: short stacking energy: -126.298 Base-Backbone interact. energy: -0.117 local terms energy: -146.929205 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -493.113532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.113532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.287403 (E_RNA) where: Base-Base interactions energy: -360.277 where: short stacking energy: -136.568 Base-Backbone interact. energy: -0.006 local terms energy: -136.113042 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -474.831923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.831923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.357034 (E_RNA) where: Base-Base interactions energy: -346.607 where: short stacking energy: -135.417 Base-Backbone interact. energy: 2.040 local terms energy: -131.214586 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -10.042 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -397.768581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.768581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.082418 (E_RNA) where: Base-Base interactions energy: -286.767 where: short stacking energy: -104.320 Base-Backbone interact. energy: 0.176 local terms energy: -114.491264 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -548.960090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.960090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.136332 (E_RNA) where: Base-Base interactions energy: -387.845 where: short stacking energy: -156.315 Base-Backbone interact. energy: -0.575 local terms energy: -160.715493 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -52.383 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -537.130257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.130257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.318574 (E_RNA) where: Base-Base interactions energy: -385.227 where: short stacking energy: -151.464 Base-Backbone interact. energy: 0.064 local terms energy: -152.156258 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -48.291 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: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -535.945095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.945095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.155828 (E_RNA) where: Base-Base interactions energy: -380.053 where: short stacking energy: -144.977 Base-Backbone interact. energy: -0.239 local terms energy: -155.864107 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -529.826620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.826620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.110525 (E_RNA) where: Base-Base interactions energy: -381.393 where: short stacking energy: -143.924 Base-Backbone interact. energy: -0.002 local terms energy: -148.876669 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -513.184780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.184780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.480608 (E_RNA) where: Base-Base interactions energy: -371.797 where: short stacking energy: -142.471 Base-Backbone interact. energy: -0.281 local terms energy: -143.646064 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -512.031153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.031153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.629705 (E_RNA) where: Base-Base interactions energy: -360.376 where: short stacking energy: -140.737 Base-Backbone interact. energy: -0.123 local terms energy: -154.187363 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -493.725723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.725723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.071944 (E_RNA) where: Base-Base interactions energy: -360.353 where: short stacking energy: -139.099 Base-Backbone interact. energy: -0.042 local terms energy: -135.157434 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -485.239631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.239631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.518109 (E_RNA) where: Base-Base interactions energy: -352.901 where: short stacking energy: -130.390 Base-Backbone interact. energy: -1.026 local terms energy: -131.885125 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -468.283447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.283447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.398855 (E_RNA) where: Base-Base interactions energy: -332.924 where: short stacking energy: -131.428 Base-Backbone interact. energy: -0.007 local terms energy: -136.467769 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -43.511 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: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -416.927051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.927051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.213339 (E_RNA) where: Base-Base interactions energy: -291.499 where: short stacking energy: -113.865 Base-Backbone interact. energy: 0.349 local terms energy: -130.063798 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -547.256100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.256100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.642965 (E_RNA) where: Base-Base interactions energy: -385.107 where: short stacking energy: -156.228 Base-Backbone interact. energy: -0.005 local terms energy: -162.531480 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -50.542 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: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -540.509819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.509819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.669674 (E_RNA) where: Base-Base interactions energy: -371.676 where: short stacking energy: -146.138 Base-Backbone interact. energy: -0.178 local terms energy: -168.815164 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -525.854079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.854079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.976009 (E_RNA) where: Base-Base interactions energy: -372.548 where: short stacking energy: -147.192 Base-Backbone interact. energy: -0.073 local terms energy: -153.354852 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -47.460 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: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -524.837337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.837337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.067315 (E_RNA) where: Base-Base interactions energy: -368.846 where: short stacking energy: -138.330 Base-Backbone interact. energy: -0.005 local terms energy: -156.215897 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -48.358 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: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -513.848169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.848169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.860135 (E_RNA) where: Base-Base interactions energy: -376.932 where: short stacking energy: -144.688 Base-Backbone interact. energy: -0.100 local terms energy: -137.868279 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -507.731986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.731986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.046461 (E_RNA) where: Base-Base interactions energy: -364.155 where: short stacking energy: -142.469 Base-Backbone interact. energy: -0.001 local terms energy: -144.989771 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -508.581381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.581381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.143463 (E_RNA) where: Base-Base interactions energy: -355.634 where: short stacking energy: -139.446 Base-Backbone interact. energy: -0.311 local terms energy: -153.198512 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -493.638500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.638500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.062596 (E_RNA) where: Base-Base interactions energy: -357.854 where: short stacking energy: -141.485 Base-Backbone interact. energy: -0.002 local terms energy: -136.206951 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -481.189986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.189986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.714614 (E_RNA) where: Base-Base interactions energy: -346.908 where: short stacking energy: -133.960 Base-Backbone interact. energy: 5.899 local terms energy: -141.930471 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -484.426266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.426266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.053079 (E_RNA) where: Base-Base interactions energy: -345.877 where: short stacking energy: -131.535 Base-Backbone interact. energy: -0.651 local terms energy: -138.525355 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -544.092783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.092783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.270538 (E_RNA) where: Base-Base interactions energy: -382.945 where: short stacking energy: -148.801 Base-Backbone interact. energy: -0.087 local terms energy: -161.238429 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -45.970 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: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -541.445155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.445155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.713255 (E_RNA) where: Base-Base interactions energy: -378.999 where: short stacking energy: -146.838 Base-Backbone interact. energy: -0.003 local terms energy: -162.711949 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -48.710 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: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -531.136720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.136720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.471721 (E_RNA) where: Base-Base interactions energy: -377.577 where: short stacking energy: -148.125 Base-Backbone interact. energy: -0.006 local terms energy: -153.888812 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -528.108748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.108748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.234967 (E_RNA) where: Base-Base interactions energy: -368.121 where: short stacking energy: -145.306 Base-Backbone interact. energy: -0.012 local terms energy: -161.822818 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -519.305902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.305902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.824158 (E_RNA) where: Base-Base interactions energy: -364.129 where: short stacking energy: -144.537 Base-Backbone interact. energy: -0.001 local terms energy: -155.813113 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -514.677719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.677719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.813339 (E_RNA) where: Base-Base interactions energy: -368.835 where: short stacking energy: -145.551 Base-Backbone interact. energy: -0.106 local terms energy: -145.871724 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -490.402572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.402572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.565797 (E_RNA) where: Base-Base interactions energy: -355.928 where: short stacking energy: -130.508 Base-Backbone interact. energy: -0.035 local terms energy: -135.864373 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -508.427914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.427914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.912174 (E_RNA) where: Base-Base interactions energy: -365.761 where: short stacking energy: -141.695 Base-Backbone interact. energy: -0.001 local terms energy: -143.210613 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -496.635704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.635704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.771466 (E_RNA) where: Base-Base interactions energy: -366.652 where: short stacking energy: -137.962 Base-Backbone interact. energy: -0.009 local terms energy: -133.970175 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.859 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -481.953537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.953537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.201118 (E_RNA) where: Base-Base interactions energy: -341.016 where: short stacking energy: -123.214 Base-Backbone interact. energy: -0.144 local terms energy: -141.041104 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -45.685 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: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -548.091785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.091785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.380864 (E_RNA) where: Base-Base interactions energy: -382.905 where: short stacking energy: -149.014 Base-Backbone interact. energy: -0.255 local terms energy: -165.221065 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -545.245945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.245945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.386948 (E_RNA) where: Base-Base interactions energy: -387.532 where: short stacking energy: -149.950 Base-Backbone interact. energy: -0.057 local terms energy: -157.844587 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -535.878058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.878058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.106437 (E_RNA) where: Base-Base interactions energy: -376.767 where: short stacking energy: -148.170 Base-Backbone interact. energy: -0.036 local terms energy: -159.872731 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -532.068618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.068618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.346717 (E_RNA) where: Base-Base interactions energy: -372.455 where: short stacking energy: -143.083 Base-Backbone interact. energy: -0.588 local terms energy: -159.303771 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -504.411601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.411601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.540211 (E_RNA) where: Base-Base interactions energy: -354.729 where: short stacking energy: -135.335 Base-Backbone interact. energy: -0.004 local terms energy: -150.319979 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.129 (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: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -510.281091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.281091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.810960 (E_RNA) where: Base-Base interactions energy: -376.471 where: short stacking energy: -146.677 Base-Backbone interact. energy: -0.004 local terms energy: -134.651037 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -495.966379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.966379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.454273 (E_RNA) where: Base-Base interactions energy: -356.060 where: short stacking energy: -139.161 Base-Backbone interact. energy: -0.160 local terms energy: -140.234063 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -45.126 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: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -492.273072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.273072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.043786 (E_RNA) where: Base-Base interactions energy: -362.061 where: short stacking energy: -141.854 Base-Backbone interact. energy: -0.001 local terms energy: -131.496504 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -469.868752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.868752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.538407 (E_RNA) where: Base-Base interactions energy: -345.492 where: short stacking energy: -122.012 Base-Backbone interact. energy: -0.065 local terms energy: -125.031083 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -40.900 Dist. restrs. and SS energy: 0.670 (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: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -481.506667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.506667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.710391 (E_RNA) where: Base-Base interactions energy: -346.828 where: short stacking energy: -131.961 Base-Backbone interact. energy: -0.005 local terms energy: -135.877521 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 1.204 (S_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: 314 Temperature: 0.900000 Total energy: -551.483988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.483988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.687007 (E_RNA) where: Base-Base interactions energy: -385.179 where: short stacking energy: -153.852 Base-Backbone interact. energy: -0.157 local terms energy: -167.436504 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -543.225554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.225554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.943538 (E_RNA) where: Base-Base interactions energy: -381.300 where: short stacking energy: -152.087 Base-Backbone interact. energy: 0.022 local terms energy: -162.665139 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -48.892 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: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -529.225383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.225383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.578644 (E_RNA) where: Base-Base interactions energy: -368.131 where: short stacking energy: -142.807 Base-Backbone interact. energy: -0.125 local terms energy: -161.322385 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -47.060 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: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -528.041070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.041070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.373215 (E_RNA) where: Base-Base interactions energy: -368.240 where: short stacking energy: -141.652 Base-Backbone interact. energy: -0.004 local terms energy: -160.193393 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -515.994464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.994464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.046286 (E_RNA) where: Base-Base interactions energy: -365.817 where: short stacking energy: -143.569 Base-Backbone interact. energy: -0.006 local terms energy: -150.222652 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -486.618827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.618827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.113657 (E_RNA) where: Base-Base interactions energy: -362.162 where: short stacking energy: -137.594 Base-Backbone interact. energy: -0.043 local terms energy: -124.909319 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -43.239 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: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -512.386661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.386661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.514103 (E_RNA) where: Base-Base interactions energy: -367.665 where: short stacking energy: -140.079 Base-Backbone interact. energy: -0.010 local terms energy: -144.838951 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -500.134308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.134308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.591237 (E_RNA) where: Base-Base interactions energy: -361.110 where: short stacking energy: -137.650 Base-Backbone interact. energy: -0.012 local terms energy: -139.834471 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -480.401848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.401848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.043806 (E_RNA) where: Base-Base interactions energy: -345.618 where: short stacking energy: -132.621 Base-Backbone interact. energy: -0.033 local terms energy: -135.393050 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -466.364111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.364111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.672930 (E_RNA) where: Base-Base interactions energy: -341.049 where: short stacking energy: -131.923 Base-Backbone interact. energy: -0.015 local terms energy: -125.608462 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -543.107441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.107441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.403845 (E_RNA) where: Base-Base interactions energy: -386.666 where: short stacking energy: -154.023 Base-Backbone interact. energy: -0.001 local terms energy: -156.736036 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -534.611761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.611761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.813985 (E_RNA) where: Base-Base interactions energy: -377.461 where: short stacking energy: -145.167 Base-Backbone interact. energy: -0.002 local terms energy: -158.069800 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -544.302370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.302370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.268268 (E_RNA) where: Base-Base interactions energy: -381.247 where: short stacking energy: -154.401 Base-Backbone interact. energy: -0.011 local terms energy: -164.010706 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -517.991549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.991549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.382619 (E_RNA) where: Base-Base interactions energy: -369.266 where: short stacking energy: -144.972 Base-Backbone interact. energy: -0.080 local terms energy: -149.035814 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -522.180972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.180972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.355376 (E_RNA) where: Base-Base interactions energy: -365.066 where: short stacking energy: -145.412 Base-Backbone interact. energy: -0.241 local terms energy: -157.049072 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -519.542461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.542461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.278742 (E_RNA) where: Base-Base interactions energy: -364.812 where: short stacking energy: -139.391 Base-Backbone interact. energy: -0.008 local terms energy: -155.458262 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -44.095 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: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -478.566131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.566131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.087504 (E_RNA) where: Base-Base interactions energy: -353.266 where: short stacking energy: -136.525 Base-Backbone interact. energy: -0.672 local terms energy: -125.149337 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -43.821 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: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -493.811986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.811986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.321830 (E_RNA) where: Base-Base interactions energy: -347.383 where: short stacking energy: -134.172 Base-Backbone interact. energy: -0.080 local terms energy: -146.858309 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -473.752370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.752370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.582933 (E_RNA) where: Base-Base interactions energy: -344.154 where: short stacking energy: -134.628 Base-Backbone interact. energy: -0.005 local terms energy: -130.424175 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -46.699 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: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -475.061327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.061327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.860546 (E_RNA) where: Base-Base interactions energy: -338.089 where: short stacking energy: -124.177 Base-Backbone interact. energy: -0.012 local terms energy: -137.758994 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -552.782894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.782894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.890523 (E_RNA) where: Base-Base interactions energy: -385.684 where: short stacking energy: -152.500 Base-Backbone interact. energy: -0.001 local terms energy: -168.114769 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -533.836468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.836468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.138225 (E_RNA) where: Base-Base interactions energy: -376.592 where: short stacking energy: -151.243 Base-Backbone interact. energy: -0.002 local terms energy: -157.544246 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -536.409584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.409584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.713327 (E_RNA) where: Base-Base interactions energy: -381.143 where: short stacking energy: -147.840 Base-Backbone interact. energy: -0.004 local terms energy: -155.566691 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -46.085 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: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -528.616036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.616036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.130226 (E_RNA) where: Base-Base interactions energy: -381.200 where: short stacking energy: -146.203 Base-Backbone interact. energy: -0.019 local terms energy: -147.910971 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -519.398924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.398924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.465892 (E_RNA) where: Base-Base interactions energy: -361.395 where: short stacking energy: -138.355 Base-Backbone interact. energy: -0.002 local terms energy: -158.068703 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -48.232 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: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -506.128672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.128672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.277854 (E_RNA) where: Base-Base interactions energy: -360.861 where: short stacking energy: -138.641 Base-Backbone interact. energy: -0.002 local terms energy: -147.453116 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -514.069332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.069332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.184356 (E_RNA) where: Base-Base interactions energy: -366.659 where: short stacking energy: -145.905 Base-Backbone interact. energy: -0.023 local terms energy: -147.502576 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -49.229 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: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -481.439460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.439460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.675288 (E_RNA) where: Base-Base interactions energy: -337.905 where: short stacking energy: -129.223 Base-Backbone interact. energy: -0.051 local terms energy: -144.897172 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -468.959447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.959447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.603018 (E_RNA) where: Base-Base interactions energy: -336.579 where: short stacking energy: -130.614 Base-Backbone interact. energy: -0.026 local terms energy: -133.383187 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -462.643690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.643690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.114564 (E_RNA) where: Base-Base interactions energy: -335.541 where: short stacking energy: -121.023 Base-Backbone interact. energy: -0.005 local terms energy: -127.569217 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -549.139078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.139078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.441199 (E_RNA) where: Base-Base interactions energy: -383.482 where: short stacking energy: -151.580 Base-Backbone interact. energy: -0.008 local terms energy: -166.416864 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -546.900220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.900220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.009281 (E_RNA) where: Base-Base interactions energy: -373.716 where: short stacking energy: -150.360 Base-Backbone interact. energy: -0.591 local terms energy: -172.702713 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -532.388564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.388564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.094253 (E_RNA) where: Base-Base interactions energy: -375.554 where: short stacking energy: -147.384 Base-Backbone interact. energy: -0.002 local terms energy: -157.538588 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -49.344 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: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -527.751642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.751642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.944226 (E_RNA) where: Base-Base interactions energy: -367.766 where: short stacking energy: -148.022 Base-Backbone interact. energy: -0.009 local terms energy: -160.169134 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -513.327015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.327015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.726847 (E_RNA) where: Base-Base interactions energy: -369.690 where: short stacking energy: -145.631 Base-Backbone interact. energy: -0.001 local terms energy: -144.035877 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -48.232 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: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -501.094396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.094396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.429614 (E_RNA) where: Base-Base interactions energy: -362.164 where: short stacking energy: -139.691 Base-Backbone interact. energy: -0.001 local terms energy: -139.264896 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -480.782411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.782411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.454735 (E_RNA) where: Base-Base interactions energy: -344.962 where: short stacking energy: -131.581 Base-Backbone interact. energy: -0.174 local terms energy: -136.319404 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -42.255 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -494.887529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.887529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.318079 (E_RNA) where: Base-Base interactions energy: -348.565 where: short stacking energy: -131.439 Base-Backbone interact. energy: -0.103 local terms energy: -147.300360 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -468.227220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.227220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.494211 (E_RNA) where: Base-Base interactions energy: -323.338 where: short stacking energy: -120.677 Base-Backbone interact. energy: -0.377 local terms energy: -145.779387 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -44.286 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: 317 Temperature: 1.350000 Total energy: -484.158891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.158891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.563392 (E_RNA) where: Base-Base interactions energy: -346.354 where: short stacking energy: -126.681 Base-Backbone interact. energy: -0.008 local terms energy: -138.989629 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -43.749 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -554.544536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.544536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.799884 (E_RNA) where: Base-Base interactions energy: -389.456 where: short stacking energy: -154.366 Base-Backbone interact. energy: -0.005 local terms energy: -165.338523 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -538.521230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.521230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.756874 (E_RNA) where: Base-Base interactions energy: -378.296 where: short stacking energy: -141.558 Base-Backbone interact. energy: -0.000 local terms energy: -160.460443 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -531.492250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.492250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.609133 (E_RNA) where: Base-Base interactions energy: -371.646 where: short stacking energy: -149.365 Base-Backbone interact. energy: -0.104 local terms energy: -159.858253 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -48.555 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: 318 Temperature: 1.050000 Total energy: -520.247076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.247076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.436516 (E_RNA) where: Base-Base interactions energy: -367.081 where: short stacking energy: -140.492 Base-Backbone interact. energy: -0.013 local terms energy: -153.342670 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -529.253130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.253130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.778382 (E_RNA) where: Base-Base interactions energy: -364.768 where: short stacking energy: -139.229 Base-Backbone interact. energy: -0.006 local terms energy: -165.003674 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -48.747 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: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -491.157992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.157992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.076940 (E_RNA) where: Base-Base interactions energy: -347.009 where: short stacking energy: -128.705 Base-Backbone interact. energy: -0.386 local terms energy: -144.681520 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -501.655734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.655734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.218701 (E_RNA) where: Base-Base interactions energy: -362.358 where: short stacking energy: -140.616 Base-Backbone interact. energy: 0.056 local terms energy: -140.204433 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -475.716388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.716388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.047928 (E_RNA) where: Base-Base interactions energy: -353.670 where: short stacking energy: -136.669 Base-Backbone interact. energy: 0.824 local terms energy: -123.201803 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -41.440 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: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -486.244473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.244473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.427482 (E_RNA) where: Base-Base interactions energy: -354.724 where: short stacking energy: -140.574 Base-Backbone interact. energy: -0.102 local terms energy: -131.602078 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -46.755 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: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -464.893833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.893833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.970534 (E_RNA) where: Base-Base interactions energy: -340.244 where: short stacking energy: -127.590 Base-Backbone interact. energy: -0.005 local terms energy: -124.721550 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -43.640 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -548.948150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.948150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.124941 (E_RNA) where: Base-Base interactions energy: -386.894 where: short stacking energy: -151.707 Base-Backbone interact. energy: -0.004 local terms energy: -162.227216 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -540.203270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.203270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.345363 (E_RNA) where: Base-Base interactions energy: -384.499 where: short stacking energy: -148.318 Base-Backbone interact. energy: -0.014 local terms energy: -155.833038 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -46.076 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: 319 Temperature: 1.000000 Total energy: -546.495079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.495079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.742502 (E_RNA) where: Base-Base interactions energy: -387.866 where: short stacking energy: -153.079 Base-Backbone interact. energy: -0.028 local terms energy: -158.848967 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -48.460 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: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -513.087123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.087123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.395594 (E_RNA) where: Base-Base interactions energy: -362.793 where: short stacking energy: -138.117 Base-Backbone interact. energy: -0.096 local terms energy: -150.507185 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -42.353 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: 319 Temperature: 1.100000 Total energy: -523.114884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.114884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.580154 (E_RNA) where: Base-Base interactions energy: -373.843 where: short stacking energy: -150.227 Base-Backbone interact. energy: -0.129 local terms energy: -149.608642 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -48.790 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: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -504.543901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.543901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.085893 (E_RNA) where: Base-Base interactions energy: -361.766 where: short stacking energy: -137.925 Base-Backbone interact. energy: -0.130 local terms energy: -143.288653 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -492.424259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.424259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.652864 (E_RNA) where: Base-Base interactions energy: -360.362 where: short stacking energy: -139.546 Base-Backbone interact. energy: -0.017 local terms energy: -132.273451 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -479.527739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.527739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.511341 (E_RNA) where: Base-Base interactions energy: -347.998 where: short stacking energy: -139.528 Base-Backbone interact. energy: -0.062 local terms energy: -132.451455 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -471.350091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.350091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.617235 (E_RNA) where: Base-Base interactions energy: -346.631 where: short stacking energy: -129.684 Base-Backbone interact. energy: -0.016 local terms energy: -126.387758 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -458.297554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.297554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.934611 (E_RNA) where: Base-Base interactions energy: -326.068 where: short stacking energy: -114.162 Base-Backbone interact. energy: -0.040 local terms energy: -132.825831 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -551.532607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.532607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.837755 (E_RNA) where: Base-Base interactions energy: -389.974 where: short stacking energy: -157.766 Base-Backbone interact. energy: -0.063 local terms energy: -161.800954 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -535.337857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.337857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.732505 (E_RNA) where: Base-Base interactions energy: -377.176 where: short stacking energy: -146.064 Base-Backbone interact. energy: 0.788 local terms energy: -159.344058 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -552.186267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.186267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.820873 (E_RNA) where: Base-Base interactions energy: -380.992 where: short stacking energy: -156.752 Base-Backbone interact. energy: -0.015 local terms energy: -171.813359 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -506.933313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.933313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.179633 (E_RNA) where: Base-Base interactions energy: -359.759 where: short stacking energy: -135.288 Base-Backbone interact. energy: -0.019 local terms energy: -147.401176 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -520.277694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.277694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.830345 (E_RNA) where: Base-Base interactions energy: -365.653 where: short stacking energy: -145.115 Base-Backbone interact. energy: -0.022 local terms energy: -155.155770 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -503.783974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.783974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.889259 (E_RNA) where: Base-Base interactions energy: -367.064 where: short stacking energy: -138.128 Base-Backbone interact. energy: -0.033 local terms energy: -136.791883 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -46.961 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: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -508.176051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.176051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.834422 (E_RNA) where: Base-Base interactions energy: -362.668 where: short stacking energy: -141.128 Base-Backbone interact. energy: -0.002 local terms energy: -146.164333 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -488.259861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.259861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.600019 (E_RNA) where: Base-Base interactions energy: -358.031 where: short stacking energy: -134.811 Base-Backbone interact. energy: -0.306 local terms energy: -130.263440 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -494.156588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.156588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.406922 (E_RNA) where: Base-Base interactions energy: -348.460 where: short stacking energy: -134.911 Base-Backbone interact. energy: -0.010 local terms energy: -146.923842 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -467.422556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.422556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.529664 (E_RNA) where: Base-Base interactions energy: -336.732 where: short stacking energy: -120.080 Base-Backbone interact. energy: -0.168 local terms energy: -130.629928 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -40.300 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: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -546.086334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.086334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.415888 (E_RNA) where: Base-Base interactions energy: -385.457 where: short stacking energy: -153.648 Base-Backbone interact. energy: -0.700 local terms energy: -160.258214 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -50.383 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: 321 Temperature: 0.950000 Total energy: -553.273028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.273028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.789029 (E_RNA) where: Base-Base interactions energy: -392.419 where: short stacking energy: -156.513 Base-Backbone interact. energy: -0.002 local terms energy: -161.735752 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -533.753519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.753519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.963754 (E_RNA) where: Base-Base interactions energy: -373.963 where: short stacking energy: -144.324 Base-Backbone interact. energy: -0.001 local terms energy: -159.999950 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -526.769533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.769533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.975895 (E_RNA) where: Base-Base interactions energy: -374.387 where: short stacking energy: -147.444 Base-Backbone interact. energy: -0.021 local terms energy: -152.567280 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -511.712636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.712636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.961101 (E_RNA) where: Base-Base interactions energy: -369.208 where: short stacking energy: -141.354 Base-Backbone interact. energy: -0.036 local terms energy: -143.642989 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -491.610738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.610738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.057962 (E_RNA) where: Base-Base interactions energy: -353.835 where: short stacking energy: -131.870 Base-Backbone interact. energy: -0.028 local terms energy: -138.194609 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -517.291693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.291693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.436177 (E_RNA) where: Base-Base interactions energy: -371.472 where: short stacking energy: -139.392 Base-Backbone interact. energy: 0.063 local terms energy: -146.027258 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -485.238770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.238770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.898606 (E_RNA) where: Base-Base interactions energy: -348.487 where: short stacking energy: -132.187 Base-Backbone interact. energy: -0.099 local terms energy: -137.312045 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -495.780501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.780501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.298923 (E_RNA) where: Base-Base interactions energy: -366.531 where: short stacking energy: -149.496 Base-Backbone interact. energy: -0.165 local terms energy: -129.603286 where: bonds (distance) C4'-P energy: -9.799 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -474.285834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.285834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.389271 (E_RNA) where: Base-Base interactions energy: -333.689 where: short stacking energy: -126.806 Base-Backbone interact. energy: -0.016 local terms energy: -141.071820 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -551.462289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.462289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.514148 (E_RNA) where: Base-Base interactions energy: -386.912 where: short stacking energy: -152.109 Base-Backbone interact. energy: -0.001 local terms energy: -164.641077 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -540.587717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.587717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.873942 (E_RNA) where: Base-Base interactions energy: -373.948 where: short stacking energy: -145.858 Base-Backbone interact. energy: -0.061 local terms energy: -166.865122 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -527.709625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.709625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.060052 (E_RNA) where: Base-Base interactions energy: -374.915 where: short stacking energy: -142.908 Base-Backbone interact. energy: -0.001 local terms energy: -153.144086 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -43.296 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -530.463777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.463777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.820310 (E_RNA) where: Base-Base interactions energy: -371.845 where: short stacking energy: -139.988 Base-Backbone interact. energy: -0.007 local terms energy: -158.968103 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -513.050875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.050875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.248811 (E_RNA) where: Base-Base interactions energy: -372.129 where: short stacking energy: -142.863 Base-Backbone interact. energy: -0.001 local terms energy: -141.118814 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -45.534 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: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -495.573102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.573102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.716134 (E_RNA) where: Base-Base interactions energy: -337.778 where: short stacking energy: -127.967 Base-Backbone interact. energy: -0.012 local terms energy: -157.925962 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -494.213903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.213903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.509365 (E_RNA) where: Base-Base interactions energy: -349.103 where: short stacking energy: -136.229 Base-Backbone interact. energy: 0.406 local terms energy: -145.811557 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -41.919 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: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -505.243367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.243367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.322330 (E_RNA) where: Base-Base interactions energy: -363.400 where: short stacking energy: -141.341 Base-Backbone interact. energy: -0.197 local terms energy: -141.725117 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -480.845049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.845049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.314893 (E_RNA) where: Base-Base interactions energy: -346.755 where: short stacking energy: -133.985 Base-Backbone interact. energy: -0.009 local terms energy: -134.551310 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -479.313979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.313979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.531406 (E_RNA) where: Base-Base interactions energy: -351.069 where: short stacking energy: -137.412 Base-Backbone interact. energy: -0.000 local terms energy: -128.462253 where: bonds (distance) C4'-P energy: -11.405 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -44.783 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: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -555.524024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.524024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.593263 (E_RNA) where: Base-Base interactions energy: -387.794 where: short stacking energy: -152.109 Base-Backbone interact. energy: -0.280 local terms energy: -168.630238 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -535.295847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.295847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.033984 (E_RNA) where: Base-Base interactions energy: -373.833 where: short stacking energy: -145.510 Base-Backbone interact. energy: -0.017 local terms energy: -162.183847 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -48.650 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: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -528.855856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.855856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.640442 (E_RNA) where: Base-Base interactions energy: -370.694 where: short stacking energy: -144.677 Base-Backbone interact. energy: -0.000 local terms energy: -159.697381 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -526.563619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.563619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.938231 (E_RNA) where: Base-Base interactions energy: -376.877 where: short stacking energy: -146.290 Base-Backbone interact. energy: -0.166 local terms energy: -149.895107 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -528.347888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.347888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.886746 (E_RNA) where: Base-Base interactions energy: -386.020 where: short stacking energy: -148.951 Base-Backbone interact. energy: -0.015 local terms energy: -142.851063 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -46.944 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: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -507.902686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.902686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.562156 (E_RNA) where: Base-Base interactions energy: -364.403 where: short stacking energy: -138.448 Base-Backbone interact. energy: -0.004 local terms energy: -146.037764 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.883 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -502.604946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.604946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.936076 (E_RNA) where: Base-Base interactions energy: -361.946 where: short stacking energy: -142.782 Base-Backbone interact. energy: -0.067 local terms energy: -140.922615 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -482.316978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.316978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.586180 (E_RNA) where: Base-Base interactions energy: -354.710 where: short stacking energy: -130.024 Base-Backbone interact. energy: -0.097 local terms energy: -128.379404 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -492.336031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.336031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.526854 (E_RNA) where: Base-Base interactions energy: -360.267 where: short stacking energy: -138.759 Base-Backbone interact. energy: -0.030 local terms energy: -132.548467 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -463.237731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.237731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.146822 (E_RNA) where: Base-Base interactions energy: -335.612 where: short stacking energy: -120.996 Base-Backbone interact. energy: -0.211 local terms energy: -128.650773 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -543.887847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.887847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.025039 (E_RNA) where: Base-Base interactions energy: -387.594 where: short stacking energy: -151.472 Base-Backbone interact. energy: -0.610 local terms energy: -155.820313 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -536.859382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.859382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.111549 (E_RNA) where: Base-Base interactions energy: -379.764 where: short stacking energy: -148.436 Base-Backbone interact. energy: -0.456 local terms energy: -157.050594 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -552.130757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.130757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.307849 (E_RNA) where: Base-Base interactions energy: -388.209 where: short stacking energy: -155.125 Base-Backbone interact. energy: -0.013 local terms energy: -164.086675 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -52.207 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: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -536.832832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.832832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.105081 (E_RNA) where: Base-Base interactions energy: -381.526 where: short stacking energy: -152.129 Base-Backbone interact. energy: -0.001 local terms energy: -155.577439 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -51.384 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: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -527.209293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.209293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.508576 (E_RNA) where: Base-Base interactions energy: -372.164 where: short stacking energy: -141.891 Base-Backbone interact. energy: -0.001 local terms energy: -155.343824 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -46.629 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: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -516.339927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.339927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.520823 (E_RNA) where: Base-Base interactions energy: -369.247 where: short stacking energy: -138.544 Base-Backbone interact. energy: -0.002 local terms energy: -149.153016 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.882 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -500.243077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.243077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.830544 (E_RNA) where: Base-Base interactions energy: -355.552 where: short stacking energy: -134.234 Base-Backbone interact. energy: -0.015 local terms energy: -145.263120 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -487.277280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.277280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.477482 (E_RNA) where: Base-Base interactions energy: -365.470 where: short stacking energy: -144.086 Base-Backbone interact. energy: -0.004 local terms energy: -122.491096 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -478.194733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.194733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.674065 (E_RNA) where: Base-Base interactions energy: -349.284 where: short stacking energy: -138.681 Base-Backbone interact. energy: -0.003 local terms energy: -131.100207 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -462.529322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.529322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.128891 (E_RNA) where: Base-Base interactions energy: -337.279 where: short stacking energy: -124.924 Base-Backbone interact. energy: -0.003 local terms energy: -125.847378 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -43.618 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -544.402639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.402639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.599146 (E_RNA) where: Base-Base interactions energy: -380.506 where: short stacking energy: -145.681 Base-Backbone interact. energy: -0.018 local terms energy: -164.075050 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -545.227859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.227859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.286382 (E_RNA) where: Base-Base interactions energy: -382.392 where: short stacking energy: -155.131 Base-Backbone interact. energy: -0.301 local terms energy: -163.111800 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -528.699213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.699213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.998992 (E_RNA) where: Base-Base interactions energy: -368.605 where: short stacking energy: -145.429 Base-Backbone interact. energy: -0.008 local terms energy: -160.386213 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -521.194032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.194032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.385731 (E_RNA) where: Base-Base interactions energy: -369.631 where: short stacking energy: -139.381 Base-Backbone interact. energy: -0.196 local terms energy: -151.558924 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -45.512 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: 325 Temperature: 1.100000 Total energy: -514.949970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.949970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.411797 (E_RNA) where: Base-Base interactions energy: -365.446 where: short stacking energy: -139.839 Base-Backbone interact. energy: -0.004 local terms energy: -149.961964 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -46.336 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: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -504.908847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.908847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.594351 (E_RNA) where: Base-Base interactions energy: -363.713 where: short stacking energy: -134.805 Base-Backbone interact. energy: -0.015 local terms energy: -142.215843 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -505.579862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.579862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.955644 (E_RNA) where: Base-Base interactions energy: -361.636 where: short stacking energy: -132.715 Base-Backbone interact. energy: -0.053 local terms energy: -144.266777 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -495.898612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.898612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.475010 (E_RNA) where: Base-Base interactions energy: -353.813 where: short stacking energy: -129.619 Base-Backbone interact. energy: -0.007 local terms energy: -142.655529 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -476.017559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.017559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.165550 (E_RNA) where: Base-Base interactions energy: -345.052 where: short stacking energy: -125.737 Base-Backbone interact. energy: -0.607 local terms energy: -130.506113 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -45.794 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: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -461.411201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.411201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.691390 (E_RNA) where: Base-Base interactions energy: -327.262 where: short stacking energy: -120.914 Base-Backbone interact. energy: 0.662 local terms energy: -135.091208 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -40.768 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: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -556.585527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.585527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.796728 (E_RNA) where: Base-Base interactions energy: -390.424 where: short stacking energy: -153.159 Base-Backbone interact. energy: -0.004 local terms energy: -166.369638 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -52.782 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -556.658153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.658153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.182023 (E_RNA) where: Base-Base interactions energy: -390.116 where: short stacking energy: -155.474 Base-Backbone interact. energy: -0.001 local terms energy: -167.705612 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -543.049844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.049844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.433729 (E_RNA) where: Base-Base interactions energy: -386.414 where: short stacking energy: -152.721 Base-Backbone interact. energy: -0.000 local terms energy: -158.563921 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -506.837962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.837962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.282084 (E_RNA) where: Base-Base interactions energy: -367.689 where: short stacking energy: -141.232 Base-Backbone interact. energy: -0.032 local terms energy: -140.808287 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -491.605602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.605602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.120958 (E_RNA) where: Base-Base interactions energy: -360.681 where: short stacking energy: -133.473 Base-Backbone interact. energy: -0.017 local terms energy: -131.423261 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -39.935 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: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -513.164792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.164792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.433986 (E_RNA) where: Base-Base interactions energy: -364.984 where: short stacking energy: -144.028 Base-Backbone interact. energy: -0.002 local terms energy: -148.447544 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -45.116 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -501.450570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.450570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.004366 (E_RNA) where: Base-Base interactions energy: -351.224 where: short stacking energy: -133.857 Base-Backbone interact. energy: -0.067 local terms energy: -150.713255 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -48.481 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: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -489.127090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.127090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.916964 (E_RNA) where: Base-Base interactions energy: -341.500 where: short stacking energy: -131.220 Base-Backbone interact. energy: -0.017 local terms energy: -148.400414 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -477.915002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.915002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.493018 (E_RNA) where: Base-Base interactions energy: -342.915 where: short stacking energy: -132.429 Base-Backbone interact. energy: 0.016 local terms energy: -135.594634 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -47.077 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: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -463.700233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.700233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.595181 (E_RNA) where: Base-Base interactions energy: -336.639 where: short stacking energy: -122.072 Base-Backbone interact. energy: -0.136 local terms energy: -127.820895 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -40.960 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: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -549.274487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.274487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.445278 (E_RNA) where: Base-Base interactions energy: -387.935 where: short stacking energy: -154.320 Base-Backbone interact. energy: -0.001 local terms energy: -161.509441 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -50.953 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: 327 Temperature: 0.950000 Total energy: -543.018220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.018220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.282803 (E_RNA) where: Base-Base interactions energy: -381.333 where: short stacking energy: -152.090 Base-Backbone interact. energy: -0.003 local terms energy: -161.947280 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -529.329940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.329940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.540057 (E_RNA) where: Base-Base interactions energy: -380.194 where: short stacking energy: -148.234 Base-Backbone interact. energy: -0.018 local terms energy: -149.327392 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -508.833088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.833088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.165979 (E_RNA) where: Base-Base interactions energy: -366.341 where: short stacking energy: -142.834 Base-Backbone interact. energy: -0.064 local terms energy: -146.543482 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -45.164 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.783 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -479.480705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.480705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.792182 (E_RNA) where: Base-Base interactions energy: -343.369 where: short stacking energy: -133.027 Base-Backbone interact. energy: -0.141 local terms energy: -136.342427 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -511.542190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.542190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.002381 (E_RNA) where: Base-Base interactions energy: -359.863 where: short stacking energy: -136.210 Base-Backbone interact. energy: -0.242 local terms energy: -151.897870 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -45.802 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: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -514.314219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.314219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.405354 (E_RNA) where: Base-Base interactions energy: -369.792 where: short stacking energy: -139.632 Base-Backbone interact. energy: -0.006 local terms energy: -144.606713 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -45.776 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: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -479.092960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.092960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.551209 (E_RNA) where: Base-Base interactions energy: -344.323 where: short stacking energy: -139.649 Base-Backbone interact. energy: -0.016 local terms energy: -135.212793 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -40.998 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: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -477.179339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.179339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.649826 (E_RNA) where: Base-Base interactions energy: -339.869 where: short stacking energy: -126.150 Base-Backbone interact. energy: -0.058 local terms energy: -137.723202 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -460.738072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.738072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.419832 (E_RNA) where: Base-Base interactions energy: -330.754 where: short stacking energy: -131.592 Base-Backbone interact. energy: -0.210 local terms energy: -131.455323 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -551.562500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.562500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.994756 (E_RNA) where: Base-Base interactions energy: -384.734 where: short stacking energy: -152.973 Base-Backbone interact. energy: -0.000 local terms energy: -167.347733 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -542.906035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.906035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.203355 (E_RNA) where: Base-Base interactions energy: -377.915 where: short stacking energy: -148.799 Base-Backbone interact. energy: -0.007 local terms energy: -166.291337 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -536.798080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.798080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.118879 (E_RNA) where: Base-Base interactions energy: -376.638 where: short stacking energy: -152.629 Base-Backbone interact. energy: -0.002 local terms energy: -160.478927 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -47.405 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: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -519.354885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.354885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.005528 (E_RNA) where: Base-Base interactions energy: -374.400 where: short stacking energy: -140.120 Base-Backbone interact. energy: -0.013 local terms energy: -146.529640 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 0.651 (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: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -505.646867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.646867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.763099 (E_RNA) where: Base-Base interactions energy: -351.911 where: short stacking energy: -137.425 Base-Backbone interact. energy: -0.106 local terms energy: -155.745713 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -482.001639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.001639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.518048 (E_RNA) where: Base-Base interactions energy: -346.603 where: short stacking energy: -129.835 Base-Backbone interact. energy: -0.718 local terms energy: -135.197236 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -35.299 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: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -476.661981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.661981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.272190 (E_RNA) where: Base-Base interactions energy: -343.445 where: short stacking energy: -127.475 Base-Backbone interact. energy: 0.136 local terms energy: -133.963706 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -44.263 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: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -496.662451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.662451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.840147 (E_RNA) where: Base-Base interactions energy: -350.600 where: short stacking energy: -140.945 Base-Backbone interact. energy: -0.156 local terms energy: -146.084200 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -47.511 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: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -476.238050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.238050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.483274 (E_RNA) where: Base-Base interactions energy: -344.113 where: short stacking energy: -131.497 Base-Backbone interact. energy: -0.015 local terms energy: -135.404129 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.049 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -467.063357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.063357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.439134 (E_RNA) where: Base-Base interactions energy: -332.449 where: short stacking energy: -120.488 Base-Backbone interact. energy: -0.007 local terms energy: -134.983358 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -41.867 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: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -554.604853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.604853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.870953 (E_RNA) where: Base-Base interactions energy: -387.003 where: short stacking energy: -152.564 Base-Backbone interact. energy: -0.124 local terms energy: -167.743922 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -542.854551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.854551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.205276 (E_RNA) where: Base-Base interactions energy: -382.178 where: short stacking energy: -153.628 Base-Backbone interact. energy: -0.156 local terms energy: -161.268952 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -534.378457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.378457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.752659 (E_RNA) where: Base-Base interactions energy: -380.669 where: short stacking energy: -150.522 Base-Backbone interact. energy: 0.356 local terms energy: -154.440281 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -49.344 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: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -514.736012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.736012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.939241 (E_RNA) where: Base-Base interactions energy: -366.046 where: short stacking energy: -138.252 Base-Backbone interact. energy: -0.003 local terms energy: -148.943231 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -512.999952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.999952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.821494 (E_RNA) where: Base-Base interactions energy: -367.034 where: short stacking energy: -144.333 Base-Backbone interact. energy: -0.637 local terms energy: -146.150698 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -480.213732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.213732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.601612 (E_RNA) where: Base-Base interactions energy: -347.527 where: short stacking energy: -131.530 Base-Backbone interact. energy: -0.017 local terms energy: -133.056967 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -472.539529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.539529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.950862 (E_RNA) where: Base-Base interactions energy: -348.449 where: short stacking energy: -133.807 Base-Backbone interact. energy: -0.275 local terms energy: -124.226772 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -498.854726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.854726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.481992 (E_RNA) where: Base-Base interactions energy: -351.242 where: short stacking energy: -135.021 Base-Backbone interact. energy: -0.280 local terms energy: -147.960394 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -47.025 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: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -477.318784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.318784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.851843 (E_RNA) where: Base-Base interactions energy: -345.975 where: short stacking energy: -127.957 Base-Backbone interact. energy: -0.011 local terms energy: -132.775164 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -466.562341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.562341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.297764 (E_RNA) where: Base-Base interactions energy: -338.180 where: short stacking energy: -126.460 Base-Backbone interact. energy: -0.075 local terms energy: -129.043407 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -546.048744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.048744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.227733 (E_RNA) where: Base-Base interactions energy: -379.291 where: short stacking energy: -149.042 Base-Backbone interact. energy: -0.103 local terms energy: -168.490347 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -545.049490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.049490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.158594 (E_RNA) where: Base-Base interactions energy: -385.172 where: short stacking energy: -152.352 Base-Backbone interact. energy: -0.004 local terms energy: -159.982467 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -542.259681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.259681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.499445 (E_RNA) where: Base-Base interactions energy: -372.793 where: short stacking energy: -143.112 Base-Backbone interact. energy: -0.122 local terms energy: -169.584987 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -50.613 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: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -496.243065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.243065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.711162 (E_RNA) where: Base-Base interactions energy: -357.492 where: short stacking energy: -134.389 Base-Backbone interact. energy: -0.556 local terms energy: -138.663389 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -495.954185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.954185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.120704 (E_RNA) where: Base-Base interactions energy: -359.081 where: short stacking energy: -141.650 Base-Backbone interact. energy: -0.002 local terms energy: -138.036876 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -515.322769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.322769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.088606 (E_RNA) where: Base-Base interactions energy: -360.297 where: short stacking energy: -142.694 Base-Backbone interact. energy: -0.056 local terms energy: -155.735021 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -50.506 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: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -498.582558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.582558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.725783 (E_RNA) where: Base-Base interactions energy: -361.941 where: short stacking energy: -142.741 Base-Backbone interact. energy: -0.006 local terms energy: -136.778866 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -449.812084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.812084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.058009 (E_RNA) where: Base-Base interactions energy: -316.554 where: short stacking energy: -122.238 Base-Backbone interact. energy: 0.026 local terms energy: -138.273452 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -474.551714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.551714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.296517 (E_RNA) where: Base-Base interactions energy: -345.351 where: short stacking energy: -133.241 Base-Backbone interact. energy: 0.826 local terms energy: -133.432134 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -41.724 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.661 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -484.928028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.928028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.627512 (E_RNA) where: Base-Base interactions energy: -354.444 where: short stacking energy: -141.424 Base-Backbone interact. energy: -0.136 local terms energy: -131.426973 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -543.434842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.434842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.559849 (E_RNA) where: Base-Base interactions energy: -381.786 where: short stacking energy: -151.800 Base-Backbone interact. energy: -0.207 local terms energy: -162.763558 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -546.517700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.517700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.097740 (E_RNA) where: Base-Base interactions energy: -382.637 where: short stacking energy: -150.648 Base-Backbone interact. energy: -0.001 local terms energy: -164.460346 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -50.151 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: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -536.390194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.390194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.771197 (E_RNA) where: Base-Base interactions energy: -375.739 where: short stacking energy: -142.827 Base-Backbone interact. energy: -0.019 local terms energy: -161.013034 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -519.623452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.623452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.856063 (E_RNA) where: Base-Base interactions energy: -373.673 where: short stacking energy: -147.200 Base-Backbone interact. energy: -0.023 local terms energy: -146.159600 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -46.013 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: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -508.440088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.440088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.640568 (E_RNA) where: Base-Base interactions energy: -371.575 where: short stacking energy: -140.857 Base-Backbone interact. energy: -0.009 local terms energy: -137.056407 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -43.897 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: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -500.880562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.880562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.119125 (E_RNA) where: Base-Base interactions energy: -358.966 where: short stacking energy: -133.267 Base-Backbone interact. energy: -0.414 local terms energy: -141.739256 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -498.428284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.428284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.687370 (E_RNA) where: Base-Base interactions energy: -366.785 where: short stacking energy: -141.818 Base-Backbone interact. energy: -0.002 local terms energy: -131.900457 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -41.030 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: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -475.982779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.982779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.221113 (E_RNA) where: Base-Base interactions energy: -346.938 where: short stacking energy: -130.425 Base-Backbone interact. energy: -0.090 local terms energy: -129.193596 where: bonds (distance) C4'-P energy: -11.056 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -37.674 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: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -459.022406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.022406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.190613 (E_RNA) where: Base-Base interactions energy: -321.575 where: short stacking energy: -120.593 Base-Backbone interact. energy: -0.073 local terms energy: -138.542461 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -480.859066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.859066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.414941 (E_RNA) where: Base-Base interactions energy: -344.758 where: short stacking energy: -129.427 Base-Backbone interact. energy: -0.025 local terms energy: -136.886189 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -539.806622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.806622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.313913 (E_RNA) where: Base-Base interactions energy: -387.250 where: short stacking energy: -152.946 Base-Backbone interact. energy: -0.001 local terms energy: -153.063127 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -47.699 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: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -539.386293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.386293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.638763 (E_RNA) where: Base-Base interactions energy: -391.003 where: short stacking energy: -159.306 Base-Backbone interact. energy: -0.025 local terms energy: -148.611325 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -539.469801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.469801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.824927 (E_RNA) where: Base-Base interactions energy: -375.073 where: short stacking energy: -148.112 Base-Backbone interact. energy: -0.003 local terms energy: -164.749458 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -50.722 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: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -522.463104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.463104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.869257 (E_RNA) where: Base-Base interactions energy: -370.194 where: short stacking energy: -145.610 Base-Backbone interact. energy: -0.002 local terms energy: -152.673797 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -516.257668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.257668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.349265 (E_RNA) where: Base-Base interactions energy: -367.643 where: short stacking energy: -140.099 Base-Backbone interact. energy: -0.003 local terms energy: -151.394340 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.691 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -497.567263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.567263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.687819 (E_RNA) where: Base-Base interactions energy: -368.997 where: short stacking energy: -145.276 Base-Backbone interact. energy: -0.010 local terms energy: -128.680524 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -44.256 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: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -490.862718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.862718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.375958 (E_RNA) where: Base-Base interactions energy: -359.580 where: short stacking energy: -143.537 Base-Backbone interact. energy: -0.232 local terms energy: -132.061547 where: bonds (distance) C4'-P energy: -10.332 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -479.766754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.766754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.851953 (E_RNA) where: Base-Base interactions energy: -352.844 where: short stacking energy: -140.367 Base-Backbone interact. energy: -0.045 local terms energy: -127.963566 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -480.268956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.268956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.865581 (E_RNA) where: Base-Base interactions energy: -356.520 where: short stacking energy: -134.380 Base-Backbone interact. energy: -0.035 local terms energy: -124.310696 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -43.255 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -453.324077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.324077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.235855 (E_RNA) where: Base-Base interactions energy: -329.030 where: short stacking energy: -122.307 Base-Backbone interact. energy: -0.086 local terms energy: -125.119862 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -544.522066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.522066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.710480 (E_RNA) where: Base-Base interactions energy: -378.181 where: short stacking energy: -145.161 Base-Backbone interact. energy: -0.157 local terms energy: -166.372421 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -47.923 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: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -542.408515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.408515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.968320 (E_RNA) where: Base-Base interactions energy: -382.438 where: short stacking energy: -151.248 Base-Backbone interact. energy: -0.015 local terms energy: -160.515343 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -47.704 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: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -537.618838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.618838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.993847 (E_RNA) where: Base-Base interactions energy: -382.581 where: short stacking energy: -149.892 Base-Backbone interact. energy: -0.002 local terms energy: -155.411066 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -47.763 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: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -515.368967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.368967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.732110 (E_RNA) where: Base-Base interactions energy: -373.045 where: short stacking energy: -143.479 Base-Backbone interact. energy: -0.298 local terms energy: -142.862212 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -511.465284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.465284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.968399 (E_RNA) where: Base-Base interactions energy: -366.388 where: short stacking energy: -139.817 Base-Backbone interact. energy: -0.002 local terms energy: -146.255594 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 0.503 (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: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -502.500325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.500325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.271566 (E_RNA) where: Base-Base interactions energy: -365.359 where: short stacking energy: -150.676 Base-Backbone interact. energy: -0.003 local terms energy: -137.909010 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -493.907634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.907634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.039593 (E_RNA) where: Base-Base interactions energy: -357.422 where: short stacking energy: -140.304 Base-Backbone interact. energy: -0.185 local terms energy: -136.432461 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -48.784 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: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -484.857243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.857243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.423569 (E_RNA) where: Base-Base interactions energy: -358.080 where: short stacking energy: -137.774 Base-Backbone interact. energy: -0.005 local terms energy: -128.542382 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -9.103 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -44.621 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -477.333801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.333801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.815386 (E_RNA) where: Base-Base interactions energy: -337.953 where: short stacking energy: -128.078 Base-Backbone interact. energy: 0.762 local terms energy: -140.624986 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -44.347 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -469.419944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.419944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.001908 (E_RNA) where: Base-Base interactions energy: -339.713 where: short stacking energy: -124.512 Base-Backbone interact. energy: -0.468 local terms energy: -129.820904 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -549.709311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.709311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.053987 (E_RNA) where: Base-Base interactions energy: -386.660 where: short stacking energy: -154.295 Base-Backbone interact. energy: -0.008 local terms energy: -163.385722 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -50.099 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: 334 Temperature: 0.950000 Total energy: -544.767901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.767901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.243221 (E_RNA) where: Base-Base interactions energy: -379.932 where: short stacking energy: -155.163 Base-Backbone interact. energy: -0.449 local terms energy: -164.862184 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -50.811 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: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -523.988412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.988412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.396908 (E_RNA) where: Base-Base interactions energy: -379.510 where: short stacking energy: -147.037 Base-Backbone interact. energy: -0.003 local terms energy: -145.474916 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -524.287328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.287328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.625053 (E_RNA) where: Base-Base interactions energy: -360.782 where: short stacking energy: -136.102 Base-Backbone interact. energy: -0.002 local terms energy: -163.841766 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -518.944122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.944122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.489060 (E_RNA) where: Base-Base interactions energy: -367.016 where: short stacking energy: -148.456 Base-Backbone interact. energy: -0.018 local terms energy: -152.454776 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -505.857410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.857410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.055304 (E_RNA) where: Base-Base interactions energy: -359.670 where: short stacking energy: -140.234 Base-Backbone interact. energy: -0.137 local terms energy: -146.247815 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -492.325826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.325826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.775629 (E_RNA) where: Base-Base interactions energy: -353.348 where: short stacking energy: -132.603 Base-Backbone interact. energy: -0.309 local terms energy: -139.118518 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -491.759337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.759337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.342214 (E_RNA) where: Base-Base interactions energy: -360.009 where: short stacking energy: -146.870 Base-Backbone interact. energy: -0.034 local terms energy: -132.299464 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -44.790 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: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -482.536618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.536618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.748078 (E_RNA) where: Base-Base interactions energy: -342.665 where: short stacking energy: -134.732 Base-Backbone interact. energy: -0.002 local terms energy: -140.402719 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -469.636823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.636823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.463042 (E_RNA) where: Base-Base interactions energy: -336.430 where: short stacking energy: -128.960 Base-Backbone interact. energy: -0.295 local terms energy: -133.738118 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -541.067589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.067589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.179486 (E_RNA) where: Base-Base interactions energy: -377.351 where: short stacking energy: -149.020 Base-Backbone interact. energy: -0.007 local terms energy: -164.681278 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -539.652019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.652019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.791836 (E_RNA) where: Base-Base interactions energy: -386.368 where: short stacking energy: -152.596 Base-Backbone interact. energy: -0.001 local terms energy: -153.422530 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -50.652 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: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -531.907081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.907081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.224281 (E_RNA) where: Base-Base interactions energy: -377.209 where: short stacking energy: -148.659 Base-Backbone interact. energy: -0.002 local terms energy: -155.986843 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -526.236663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.236663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.503296 (E_RNA) where: Base-Base interactions energy: -371.453 where: short stacking energy: -143.630 Base-Backbone interact. energy: -0.010 local terms energy: -155.039611 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -537.228355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.228355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.579603 (E_RNA) where: Base-Base interactions energy: -384.686 where: short stacking energy: -153.122 Base-Backbone interact. energy: -0.001 local terms energy: -153.125330 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -496.346181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.346181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.673026 (E_RNA) where: Base-Base interactions energy: -351.387 where: short stacking energy: -131.170 Base-Backbone interact. energy: -0.013 local terms energy: -145.273242 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -44.608 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: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -485.857436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.857436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.195447 (E_RNA) where: Base-Base interactions energy: -350.419 where: short stacking energy: -135.994 Base-Backbone interact. energy: -0.004 local terms energy: -136.580707 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -42.864 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -494.069867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.069867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.584680 (E_RNA) where: Base-Base interactions energy: -359.153 where: short stacking energy: -141.922 Base-Backbone interact. energy: -0.004 local terms energy: -137.222077 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.794 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -469.631103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.631103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.398892 (E_RNA) where: Base-Base interactions energy: -340.274 where: short stacking energy: -124.017 Base-Backbone interact. energy: -0.108 local terms energy: -130.016876 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -471.660277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.660277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.086079 (E_RNA) where: Base-Base interactions energy: -342.278 where: short stacking energy: -130.388 Base-Backbone interact. energy: -0.029 local terms energy: -129.778978 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -554.409398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.409398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.856645 (E_RNA) where: Base-Base interactions energy: -392.731 where: short stacking energy: -155.048 Base-Backbone interact. energy: -0.216 local terms energy: -161.909161 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -538.435982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.435982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.846838 (E_RNA) where: Base-Base interactions energy: -383.280 where: short stacking energy: -149.244 Base-Backbone interact. energy: -0.175 local terms energy: -155.391210 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -45.689 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -536.753504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.753504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.927397 (E_RNA) where: Base-Base interactions energy: -377.639 where: short stacking energy: -153.278 Base-Backbone interact. energy: -0.045 local terms energy: -159.454818 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -526.984476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.984476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.293705 (E_RNA) where: Base-Base interactions energy: -380.749 where: short stacking energy: -150.791 Base-Backbone interact. energy: -0.280 local terms energy: -146.264654 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -44.235 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -512.805861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.805861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.926823 (E_RNA) where: Base-Base interactions energy: -370.409 where: short stacking energy: -141.285 Base-Backbone interact. energy: -0.576 local terms energy: -142.028259 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -508.758180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.758180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.813080 (E_RNA) where: Base-Base interactions energy: -354.028 where: short stacking energy: -142.539 Base-Backbone interact. energy: -0.771 local terms energy: -155.014306 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -524.105192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.105192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.413644 (E_RNA) where: Base-Base interactions energy: -370.345 where: short stacking energy: -147.770 Base-Backbone interact. energy: -0.043 local terms energy: -154.251206 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -497.558224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.558224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.752711 (E_RNA) where: Base-Base interactions energy: -361.559 where: short stacking energy: -139.969 Base-Backbone interact. energy: -0.013 local terms energy: -136.180998 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -42.749 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: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -467.863408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.863408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.019517 (E_RNA) where: Base-Base interactions energy: -344.362 where: short stacking energy: -134.356 Base-Backbone interact. energy: 0.151 local terms energy: -126.292945 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -463.593581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.593581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.991543 (E_RNA) where: Base-Base interactions energy: -330.856 where: short stacking energy: -121.169 Base-Backbone interact. energy: -0.010 local terms energy: -134.125904 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -540.750846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.750846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.983371 (E_RNA) where: Base-Base interactions energy: -381.202 where: short stacking energy: -154.640 Base-Backbone interact. energy: -0.001 local terms energy: -159.780067 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -49.912 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: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -540.875822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.875822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.247973 (E_RNA) where: Base-Base interactions energy: -382.362 where: short stacking energy: -146.811 Base-Backbone interact. energy: -0.300 local terms energy: -158.893988 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -536.523525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.523525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.418067 (E_RNA) where: Base-Base interactions energy: -376.232 where: short stacking energy: -150.552 Base-Backbone interact. energy: -0.011 local terms energy: -161.729573 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: 0.895 (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: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -525.782868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.782868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.910278 (E_RNA) where: Base-Base interactions energy: -373.581 where: short stacking energy: -146.225 Base-Backbone interact. energy: 0.586 local terms energy: -152.915473 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -48.809 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: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -522.981290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.981290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.299676 (E_RNA) where: Base-Base interactions energy: -374.395 where: short stacking energy: -145.696 Base-Backbone interact. energy: 1.009 local terms energy: -149.914018 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -47.528 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: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -518.904002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.904002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.075573 (E_RNA) where: Base-Base interactions energy: -361.881 where: short stacking energy: -135.016 Base-Backbone interact. energy: -0.001 local terms energy: -157.193157 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -48.878 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: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -496.280611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.280611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.616620 (E_RNA) where: Base-Base interactions energy: -358.790 where: short stacking energy: -135.962 Base-Backbone interact. energy: -0.033 local terms energy: -137.793498 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -486.231700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.231700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.619358 (E_RNA) where: Base-Base interactions energy: -354.902 where: short stacking energy: -141.112 Base-Backbone interact. energy: -0.269 local terms energy: -131.447959 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -464.818447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.818447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.279405 (E_RNA) where: Base-Base interactions energy: -335.634 where: short stacking energy: -123.964 Base-Backbone interact. energy: -0.058 local terms energy: -129.588304 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -41.703 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: 337 Temperature: 1.350000 Total energy: -443.445657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.445657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.983601 (E_RNA) where: Base-Base interactions energy: -319.592 where: short stacking energy: -122.625 Base-Backbone interact. energy: -0.039 local terms energy: -125.352323 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -43.161 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: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -554.111904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.111904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.335030 (E_RNA) where: Base-Base interactions energy: -392.507 where: short stacking energy: -156.088 Base-Backbone interact. energy: -0.003 local terms energy: -161.824812 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -548.194347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.194347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.322829 (E_RNA) where: Base-Base interactions energy: -392.853 where: short stacking energy: -155.500 Base-Backbone interact. energy: -0.001 local terms energy: -156.068082 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -52.228 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -529.919580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.919580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.159621 (E_RNA) where: Base-Base interactions energy: -372.796 where: short stacking energy: -139.129 Base-Backbone interact. energy: -0.003 local terms energy: -157.360712 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -533.859157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.859157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.133991 (E_RNA) where: Base-Base interactions energy: -374.314 where: short stacking energy: -145.668 Base-Backbone interact. energy: -0.000 local terms energy: -160.827195 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -506.209029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.209029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.677628 (E_RNA) where: Base-Base interactions energy: -356.537 where: short stacking energy: -134.298 Base-Backbone interact. energy: -0.166 local terms energy: -149.975017 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -507.335848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.335848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.701129 (E_RNA) where: Base-Base interactions energy: -365.827 where: short stacking energy: -141.112 Base-Backbone interact. energy: -0.002 local terms energy: -141.872216 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -512.830118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.830118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.135950 (E_RNA) where: Base-Base interactions energy: -361.821 where: short stacking energy: -142.039 Base-Backbone interact. energy: -0.199 local terms energy: -151.221086 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.306 (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: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -493.355005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.355005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.541184 (E_RNA) where: Base-Base interactions energy: -350.299 where: short stacking energy: -128.124 Base-Backbone interact. energy: -1.075 local terms energy: -142.997125 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -470.027592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.027592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.720617 (E_RNA) where: Base-Base interactions energy: -355.998 where: short stacking energy: -134.202 Base-Backbone interact. energy: 0.116 local terms energy: -114.839188 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -43.698 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -452.452775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.452775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.608574 (E_RNA) where: Base-Base interactions energy: -322.501 where: short stacking energy: -114.879 Base-Backbone interact. energy: -0.006 local terms energy: -133.206350 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -539.893364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.893364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.046648 (E_RNA) where: Base-Base interactions energy: -379.130 where: short stacking energy: -144.511 Base-Backbone interact. energy: -0.042 local terms energy: -160.875490 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -540.610216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.610216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.929356 (E_RNA) where: Base-Base interactions energy: -379.676 where: short stacking energy: -153.533 Base-Backbone interact. energy: -0.007 local terms energy: -161.246537 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -50.615 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: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -531.470933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.470933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.713979 (E_RNA) where: Base-Base interactions energy: -371.871 where: short stacking energy: -148.938 Base-Backbone interact. energy: -0.058 local terms energy: -159.785201 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -49.093 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: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -524.754748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.754748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.247432 (E_RNA) where: Base-Base interactions energy: -371.089 where: short stacking energy: -143.534 Base-Backbone interact. energy: -0.003 local terms energy: -154.154999 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -46.946 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: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -517.452022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.452022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.018250 (E_RNA) where: Base-Base interactions energy: -374.877 where: short stacking energy: -149.600 Base-Backbone interact. energy: -0.001 local terms energy: -144.008329 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -515.128704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.128704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.801509 (E_RNA) where: Base-Base interactions energy: -369.527 where: short stacking energy: -145.023 Base-Backbone interact. energy: -0.001 local terms energy: -146.273609 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -503.590026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.590026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.896641 (E_RNA) where: Base-Base interactions energy: -357.461 where: short stacking energy: -134.979 Base-Backbone interact. energy: -0.160 local terms energy: -146.275707 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -44.457 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: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -477.887176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.887176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.006586 (E_RNA) where: Base-Base interactions energy: -345.371 where: short stacking energy: -134.003 Base-Backbone interact. energy: -0.004 local terms energy: -132.631752 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -44.117 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: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -486.171819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.171819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.422404 (E_RNA) where: Base-Base interactions energy: -344.154 where: short stacking energy: -131.584 Base-Backbone interact. energy: -0.005 local terms energy: -142.263306 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -47.275 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: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -466.623017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.623017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.483266 (E_RNA) where: Base-Base interactions energy: -350.685 where: short stacking energy: -135.706 Base-Backbone interact. energy: -0.059 local terms energy: -116.739281 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -9.847 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -44.535 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: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -544.719987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.719987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.815181 (E_RNA) where: Base-Base interactions energy: -384.307 where: short stacking energy: -149.135 Base-Backbone interact. energy: -0.212 local terms energy: -160.296059 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -48.755 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: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -537.783234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.783234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.967666 (E_RNA) where: Base-Base interactions energy: -385.255 where: short stacking energy: -149.201 Base-Backbone interact. energy: -0.097 local terms energy: -154.274483 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -541.048236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.048236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.107720 (E_RNA) where: Base-Base interactions energy: -386.655 where: short stacking energy: -155.108 Base-Backbone interact. energy: -0.001 local terms energy: -155.391556 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -511.498265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.498265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.917400 (E_RNA) where: Base-Base interactions energy: -370.112 where: short stacking energy: -147.230 Base-Backbone interact. energy: -0.113 local terms energy: -141.691487 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -522.044059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.044059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.425941 (E_RNA) where: Base-Base interactions energy: -376.391 where: short stacking energy: -147.397 Base-Backbone interact. energy: -0.006 local terms energy: -146.028922 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -503.441898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.441898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.654339 (E_RNA) where: Base-Base interactions energy: -360.102 where: short stacking energy: -144.794 Base-Backbone interact. energy: -0.003 local terms energy: -144.706181 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -502.147638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.147638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.466845 (E_RNA) where: Base-Base interactions energy: -353.758 where: short stacking energy: -133.720 Base-Backbone interact. energy: -0.005 local terms energy: -148.703035 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -492.265895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.265895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.615602 (E_RNA) where: Base-Base interactions energy: -348.214 where: short stacking energy: -137.086 Base-Backbone interact. energy: -0.633 local terms energy: -144.282203 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -42.431 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -488.502401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.502401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.685514 (E_RNA) where: Base-Base interactions energy: -347.409 where: short stacking energy: -127.136 Base-Backbone interact. energy: -0.020 local terms energy: -141.272921 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -44.126 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -449.144424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.144424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.555793 (E_RNA) where: Base-Base interactions energy: -318.871 where: short stacking energy: -117.286 Base-Backbone interact. energy: -0.124 local terms energy: -136.945292 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -43.868 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.384 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -549.903683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.903683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.105098 (E_RNA) where: Base-Base interactions energy: -381.981 where: short stacking energy: -151.841 Base-Backbone interact. energy: -0.002 local terms energy: -168.122099 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -552.699567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.699567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.097583 (E_RNA) where: Base-Base interactions energy: -387.483 where: short stacking energy: -151.835 Base-Backbone interact. energy: -0.001 local terms energy: -165.613820 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -528.023647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.023647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.621357 (E_RNA) where: Base-Base interactions energy: -377.434 where: short stacking energy: -139.288 Base-Backbone interact. energy: -0.281 local terms energy: -150.906798 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -44.915 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: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -506.226028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.226028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.818659 (E_RNA) where: Base-Base interactions energy: -360.423 where: short stacking energy: -134.399 Base-Backbone interact. energy: -0.028 local terms energy: -146.366876 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -514.444107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.444107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.942552 (E_RNA) where: Base-Base interactions energy: -369.589 where: short stacking energy: -143.444 Base-Backbone interact. energy: -0.053 local terms energy: -145.500262 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 0.498 (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: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -500.783504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.783504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.153228 (E_RNA) where: Base-Base interactions energy: -360.987 where: short stacking energy: -138.572 Base-Backbone interact. energy: -0.022 local terms energy: -142.937855 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.794 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -498.268801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.268801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.462924 (E_RNA) where: Base-Base interactions energy: -357.468 where: short stacking energy: -135.476 Base-Backbone interact. energy: -0.073 local terms energy: -140.922388 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -44.266 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -487.887886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.887886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.073852 (E_RNA) where: Base-Base interactions energy: -358.241 where: short stacking energy: -132.586 Base-Backbone interact. energy: -0.009 local terms energy: -129.823347 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -44.723 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: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -484.849494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.849494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.344275 (E_RNA) where: Base-Base interactions energy: -350.437 where: short stacking energy: -134.013 Base-Backbone interact. energy: -0.317 local terms energy: -134.590375 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -45.140 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -469.589966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.589966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.292402 (E_RNA) where: Base-Base interactions energy: -345.961 where: short stacking energy: -131.414 Base-Backbone interact. energy: -0.220 local terms energy: -124.974157 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -41.758 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -545.122485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.122485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.277481 (E_RNA) where: Base-Base interactions energy: -377.242 where: short stacking energy: -150.264 Base-Backbone interact. energy: -0.001 local terms energy: -168.034495 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -47.677 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: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -542.664992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.664992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.877792 (E_RNA) where: Base-Base interactions energy: -379.231 where: short stacking energy: -150.117 Base-Backbone interact. energy: -0.039 local terms energy: -163.608548 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -530.623914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.623914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.067997 (E_RNA) where: Base-Base interactions energy: -378.071 where: short stacking energy: -141.991 Base-Backbone interact. energy: -0.537 local terms energy: -152.460319 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -47.299 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: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -506.528637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.528637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.750190 (E_RNA) where: Base-Base interactions energy: -368.552 where: short stacking energy: -144.113 Base-Backbone interact. energy: -0.257 local terms energy: -137.940698 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -519.870947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.870947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.223942 (E_RNA) where: Base-Base interactions energy: -368.586 where: short stacking energy: -144.107 Base-Backbone interact. energy: -0.261 local terms energy: -151.376913 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -44.305 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: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -510.867376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.867376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.490183 (E_RNA) where: Base-Base interactions energy: -353.986 where: short stacking energy: -133.628 Base-Backbone interact. energy: -0.064 local terms energy: -157.439926 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -492.246839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.246839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.479712 (E_RNA) where: Base-Base interactions energy: -362.732 where: short stacking energy: -135.444 Base-Backbone interact. energy: -0.627 local terms energy: -129.120286 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -42.932 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: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -494.294222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.294222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.529768 (E_RNA) where: Base-Base interactions energy: -343.823 where: short stacking energy: -141.952 Base-Backbone interact. energy: -0.001 local terms energy: -151.897023 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 1.236 (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: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -465.651712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.651712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.634716 (E_RNA) where: Base-Base interactions energy: -324.618 where: short stacking energy: -130.524 Base-Backbone interact. energy: -0.178 local terms energy: -141.838343 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -470.150351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.150351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.703272 (E_RNA) where: Base-Base interactions energy: -337.441 where: short stacking energy: -133.068 Base-Backbone interact. energy: -0.001 local terms energy: -133.309831 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -44.030 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -539.117087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.117087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.538061 (E_RNA) where: Base-Base interactions energy: -382.129 where: short stacking energy: -150.760 Base-Backbone interact. energy: -0.001 local terms energy: -157.407873 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -539.432386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.432386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.639432 (E_RNA) where: Base-Base interactions energy: -377.675 where: short stacking energy: -149.346 Base-Backbone interact. energy: -0.223 local terms energy: -161.741938 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -530.889240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.889240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.091160 (E_RNA) where: Base-Base interactions energy: -389.886 where: short stacking energy: -151.931 Base-Backbone interact. energy: -0.021 local terms energy: -141.522367 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -515.530578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.530578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.853723 (E_RNA) where: Base-Base interactions energy: -365.289 where: short stacking energy: -142.095 Base-Backbone interact. energy: -0.049 local terms energy: -150.515280 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -521.749560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.749560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.106495 (E_RNA) where: Base-Base interactions energy: -370.770 where: short stacking energy: -147.431 Base-Backbone interact. energy: -0.026 local terms energy: -151.310742 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -50.099 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: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -511.182836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.182836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.758900 (E_RNA) where: Base-Base interactions energy: -347.064 where: short stacking energy: -133.746 Base-Backbone interact. energy: -0.025 local terms energy: -164.670142 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -520.677876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.677876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.991255 (E_RNA) where: Base-Base interactions energy: -362.036 where: short stacking energy: -142.529 Base-Backbone interact. energy: -0.120 local terms energy: -158.834917 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -52.368 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: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -466.236789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.236789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.952185 (E_RNA) where: Base-Base interactions energy: -342.750 where: short stacking energy: -129.542 Base-Backbone interact. energy: -0.176 local terms energy: -125.410011 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -480.693676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.693676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.222535 (E_RNA) where: Base-Base interactions energy: -347.255 where: short stacking energy: -127.049 Base-Backbone interact. energy: -0.011 local terms energy: -133.957026 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -465.387603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.387603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.741576 (E_RNA) where: Base-Base interactions energy: -328.459 where: short stacking energy: -118.385 Base-Backbone interact. energy: -0.652 local terms energy: -136.630455 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -41.309 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: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -561.445178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.445178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.120920 (E_RNA) where: Base-Base interactions energy: -392.169 where: short stacking energy: -150.170 Base-Backbone interact. energy: -0.002 local terms energy: -169.950648 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -50.987 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: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -534.242621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.242621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.491800 (E_RNA) where: Base-Base interactions energy: -380.699 where: short stacking energy: -143.271 Base-Backbone interact. energy: -0.005 local terms energy: -154.043957 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -526.680009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.680009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.304794 (E_RNA) where: Base-Base interactions energy: -370.593 where: short stacking energy: -147.328 Base-Backbone interact. energy: -0.294 local terms energy: -156.484531 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 0.625 (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: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -524.982230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.982230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.366047 (E_RNA) where: Base-Base interactions energy: -372.543 where: short stacking energy: -148.908 Base-Backbone interact. energy: -0.129 local terms energy: -152.889317 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -522.495039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.495039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.736139 (E_RNA) where: Base-Base interactions energy: -370.312 where: short stacking energy: -147.827 Base-Backbone interact. energy: -0.019 local terms energy: -154.938106 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.533 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -509.975435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.975435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.103019 (E_RNA) where: Base-Base interactions energy: -365.703 where: short stacking energy: -143.222 Base-Backbone interact. energy: -0.004 local terms energy: -146.120975 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -511.766176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.766176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.071910 (E_RNA) where: Base-Base interactions energy: -355.917 where: short stacking energy: -138.652 Base-Backbone interact. energy: -0.002 local terms energy: -156.153040 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -46.596 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: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -469.043264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.043264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.721963 (E_RNA) where: Base-Base interactions energy: -339.706 where: short stacking energy: -127.942 Base-Backbone interact. energy: 1.504 local terms energy: -131.519827 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -481.480839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.480839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.902100 (E_RNA) where: Base-Base interactions energy: -347.975 where: short stacking energy: -138.156 Base-Backbone interact. energy: -0.400 local terms energy: -134.063866 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -10.579 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -463.523121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.523121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.349025 (E_RNA) where: Base-Base interactions energy: -337.906 where: short stacking energy: -127.583 Base-Backbone interact. energy: -0.049 local terms energy: -126.393503 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -546.268178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.268178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.308667 (E_RNA) where: Base-Base interactions energy: -386.906 where: short stacking energy: -151.737 Base-Backbone interact. energy: -0.000 local terms energy: -159.402152 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -539.052668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.052668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.529295 (E_RNA) where: Base-Base interactions energy: -379.355 where: short stacking energy: -146.837 Base-Backbone interact. energy: -0.147 local terms energy: -160.027440 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -46.790 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: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -532.086673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.086673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.233636 (E_RNA) where: Base-Base interactions energy: -377.420 where: short stacking energy: -149.188 Base-Backbone interact. energy: -0.003 local terms energy: -154.810789 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -527.133410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.133410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.621655 (E_RNA) where: Base-Base interactions energy: -374.420 where: short stacking energy: -146.893 Base-Backbone interact. energy: -0.010 local terms energy: -153.191519 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -516.008264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.008264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.569945 (E_RNA) where: Base-Base interactions energy: -372.695 where: short stacking energy: -147.999 Base-Backbone interact. energy: 1.420 local terms energy: -146.724055 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -510.676257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.676257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.321149 (E_RNA) where: Base-Base interactions energy: -364.374 where: short stacking energy: -140.251 Base-Backbone interact. energy: -0.018 local terms energy: -146.928907 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -42.719 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -510.064058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.064058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.491108 (E_RNA) where: Base-Base interactions energy: -361.476 where: short stacking energy: -144.042 Base-Backbone interact. energy: -0.038 local terms energy: -149.699998 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -494.812366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.812366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.632474 (E_RNA) where: Base-Base interactions energy: -343.360 where: short stacking energy: -133.423 Base-Backbone interact. energy: -0.014 local terms energy: -152.258560 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -44.218 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -467.808616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.808616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.434901 (E_RNA) where: Base-Base interactions energy: -339.687 where: short stacking energy: -123.437 Base-Backbone interact. energy: -0.290 local terms energy: -128.458280 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -47.520 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: 345 Temperature: 1.350000 Total energy: -456.718950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.718950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.386791 (E_RNA) where: Base-Base interactions energy: -332.776 where: short stacking energy: -127.873 Base-Backbone interact. energy: -0.122 local terms energy: -124.488577 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -546.158312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.158312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.387864 (E_RNA) where: Base-Base interactions energy: -384.106 where: short stacking energy: -145.250 Base-Backbone interact. energy: 1.851 local terms energy: -164.133072 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -52.222 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -537.557100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.557100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.813868 (E_RNA) where: Base-Base interactions energy: -376.830 where: short stacking energy: -141.997 Base-Backbone interact. energy: -0.001 local terms energy: -160.982878 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -536.154677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.154677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.430838 (E_RNA) where: Base-Base interactions energy: -375.983 where: short stacking energy: -149.415 Base-Backbone interact. energy: -0.216 local terms energy: -161.428498 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -523.779844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.779844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.971215 (E_RNA) where: Base-Base interactions energy: -378.743 where: short stacking energy: -149.195 Base-Backbone interact. energy: -0.002 local terms energy: -145.226805 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -515.495454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.495454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.720141 (E_RNA) where: Base-Base interactions energy: -365.120 where: short stacking energy: -136.051 Base-Backbone interact. energy: -0.002 local terms energy: -150.598710 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -500.668518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.668518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.407481 (E_RNA) where: Base-Base interactions energy: -356.412 where: short stacking energy: -137.399 Base-Backbone interact. energy: -0.050 local terms energy: -149.939401 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -43.230 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.995 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -503.021446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.021446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.188432 (E_RNA) where: Base-Base interactions energy: -364.283 where: short stacking energy: -135.584 Base-Backbone interact. energy: -0.240 local terms energy: -138.665579 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -485.371469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.371469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.788040 (E_RNA) where: Base-Base interactions energy: -341.710 where: short stacking energy: -126.537 Base-Backbone interact. energy: -0.014 local terms energy: -145.064693 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -466.298112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.298112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.533622 (E_RNA) where: Base-Base interactions energy: -345.698 where: short stacking energy: -127.905 Base-Backbone interact. energy: -0.232 local terms energy: -120.602783 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -451.602137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.602137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.420721 (E_RNA) where: Base-Base interactions energy: -326.024 where: short stacking energy: -124.061 Base-Backbone interact. energy: -0.007 local terms energy: -126.788492 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -547.937706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.937706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.100827 (E_RNA) where: Base-Base interactions energy: -385.392 where: short stacking energy: -155.371 Base-Backbone interact. energy: -0.017 local terms energy: -162.691964 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -527.849473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.849473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.351165 (E_RNA) where: Base-Base interactions energy: -367.558 where: short stacking energy: -141.524 Base-Backbone interact. energy: -0.078 local terms energy: -160.823797 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -526.054732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.054732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.288535 (E_RNA) where: Base-Base interactions energy: -372.342 where: short stacking energy: -144.875 Base-Backbone interact. energy: -0.043 local terms energy: -153.919620 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -530.493793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.493793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.473046 (E_RNA) where: Base-Base interactions energy: -370.050 where: short stacking energy: -149.558 Base-Backbone interact. energy: -0.006 local terms energy: -161.417136 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -520.832503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.832503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.324651 (E_RNA) where: Base-Base interactions energy: -372.296 where: short stacking energy: -146.752 Base-Backbone interact. energy: -0.289 local terms energy: -148.739234 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -528.386650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.386650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.565457 (E_RNA) where: Base-Base interactions energy: -371.899 where: short stacking energy: -145.443 Base-Backbone interact. energy: -0.002 local terms energy: -156.664473 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -489.231751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.231751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.700433 (E_RNA) where: Base-Base interactions energy: -353.896 where: short stacking energy: -128.396 Base-Backbone interact. energy: -0.326 local terms energy: -136.541828 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -511.334498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.334498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.551819 (E_RNA) where: Base-Base interactions energy: -369.850 where: short stacking energy: -142.274 Base-Backbone interact. energy: -0.009 local terms energy: -141.692501 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -468.808595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.808595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.339852 (E_RNA) where: Base-Base interactions energy: -344.145 where: short stacking energy: -138.046 Base-Backbone interact. energy: 0.147 local terms energy: -125.341016 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -432.102601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.102601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.658880 (E_RNA) where: Base-Base interactions energy: -315.241 where: short stacking energy: -110.361 Base-Backbone interact. energy: -0.120 local terms energy: -117.298431 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -31.792 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: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -549.971798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.971798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.122315 (E_RNA) where: Base-Base interactions energy: -385.185 where: short stacking energy: -150.755 Base-Backbone interact. energy: -0.003 local terms energy: -164.933833 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -51.421 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: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -532.985520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.985520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.430628 (E_RNA) where: Base-Base interactions energy: -384.980 where: short stacking energy: -150.682 Base-Backbone interact. energy: -0.003 local terms energy: -148.447428 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -47.453 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: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -540.842842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.842842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.017904 (E_RNA) where: Base-Base interactions energy: -381.150 where: short stacking energy: -153.018 Base-Backbone interact. energy: -0.001 local terms energy: -159.867418 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -520.473009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.473009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.914570 (E_RNA) where: Base-Base interactions energy: -372.463 where: short stacking energy: -144.977 Base-Backbone interact. energy: -0.168 local terms energy: -148.283231 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -48.968 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: 348 Temperature: 1.100000 Total energy: -527.923534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.923534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.186163 (E_RNA) where: Base-Base interactions energy: -375.394 where: short stacking energy: -147.010 Base-Backbone interact. energy: -0.009 local terms energy: -152.782808 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -501.512590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.512590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.656948 (E_RNA) where: Base-Base interactions energy: -371.314 where: short stacking energy: -141.876 Base-Backbone interact. energy: -0.152 local terms energy: -130.907212 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -500.645259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.645259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.998235 (E_RNA) where: Base-Base interactions energy: -355.257 where: short stacking energy: -134.843 Base-Backbone interact. energy: 0.749 local terms energy: -147.800615 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -486.998708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.998708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.737006 (E_RNA) where: Base-Base interactions energy: -348.550 where: short stacking energy: -139.790 Base-Backbone interact. energy: -0.251 local terms energy: -140.167619 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -42.942 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -435.763039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.763039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.896116 (E_RNA) where: Base-Base interactions energy: -322.059 where: short stacking energy: -118.036 Base-Backbone interact. energy: -0.030 local terms energy: -115.200360 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -34.523 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -468.375318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.375318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.239814 (E_RNA) where: Base-Base interactions energy: -343.552 where: short stacking energy: -133.116 Base-Backbone interact. energy: -0.002 local terms energy: -125.685038 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -43.892 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: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -548.579545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.579545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.775585 (E_RNA) where: Base-Base interactions energy: -384.452 where: short stacking energy: -148.413 Base-Backbone interact. energy: -0.002 local terms energy: -164.322216 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -537.049369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.049369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.261182 (E_RNA) where: Base-Base interactions energy: -372.536 where: short stacking energy: -147.437 Base-Backbone interact. energy: -0.001 local terms energy: -164.723984 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -543.454021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.454021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.672544 (E_RNA) where: Base-Base interactions energy: -386.598 where: short stacking energy: -152.412 Base-Backbone interact. energy: -0.003 local terms energy: -157.071886 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -50.245 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: 349 Temperature: 1.050000 Total energy: -526.989758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.989758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.116125 (E_RNA) where: Base-Base interactions energy: -374.648 where: short stacking energy: -145.415 Base-Backbone interact. energy: -0.161 local terms energy: -153.167334 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -517.842707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.842707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.192528 (E_RNA) where: Base-Base interactions energy: -368.886 where: short stacking energy: -140.874 Base-Backbone interact. energy: -0.210 local terms energy: -149.097062 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -50.126 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: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -505.397468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.397468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.773727 (E_RNA) where: Base-Base interactions energy: -362.547 where: short stacking energy: -132.434 Base-Backbone interact. energy: -0.002 local terms energy: -143.307799 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -43.135 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -496.685210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.685210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.977088 (E_RNA) where: Base-Base interactions energy: -363.273 where: short stacking energy: -139.887 Base-Backbone interact. energy: -0.074 local terms energy: -133.630349 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -45.043 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: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -496.861259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.861259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.817589 (E_RNA) where: Base-Base interactions energy: -352.550 where: short stacking energy: -136.875 Base-Backbone interact. energy: 1.384 local terms energy: -146.651742 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -432.159379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.159379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.812948 (E_RNA) where: Base-Base interactions energy: -305.434 where: short stacking energy: -114.259 Base-Backbone interact. energy: -0.002 local terms energy: -127.428437 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -468.972560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.972560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.270025 (E_RNA) where: Base-Base interactions energy: -335.939 where: short stacking energy: -126.045 Base-Backbone interact. energy: -0.059 local terms energy: -133.423118 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -43.571 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -550.132506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.132506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.316330 (E_RNA) where: Base-Base interactions energy: -392.608 where: short stacking energy: -156.991 Base-Backbone interact. energy: -0.000 local terms energy: -157.708125 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -535.354402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.354402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.692715 (E_RNA) where: Base-Base interactions energy: -378.662 where: short stacking energy: -151.024 Base-Backbone interact. energy: -0.011 local terms energy: -157.019260 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -46.100 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: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -537.283453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.283453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.761383 (E_RNA) where: Base-Base interactions energy: -379.439 where: short stacking energy: -154.124 Base-Backbone interact. energy: -0.012 local terms energy: -158.310194 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -529.130147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.130147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.250156 (E_RNA) where: Base-Base interactions energy: -380.341 where: short stacking energy: -148.121 Base-Backbone interact. energy: -0.322 local terms energy: -148.587477 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -520.270333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.270333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.795073 (E_RNA) where: Base-Base interactions energy: -363.771 where: short stacking energy: -142.121 Base-Backbone interact. energy: -0.001 local terms energy: -157.562795 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -503.862655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.862655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.151810 (E_RNA) where: Base-Base interactions energy: -354.770 where: short stacking energy: -140.570 Base-Backbone interact. energy: -0.006 local terms energy: -149.505812 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -496.665799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.665799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.016932 (E_RNA) where: Base-Base interactions energy: -355.381 where: short stacking energy: -142.243 Base-Backbone interact. energy: -0.061 local terms energy: -142.363990 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -498.172393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.172393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.478257 (E_RNA) where: Base-Base interactions energy: -361.511 where: short stacking energy: -138.773 Base-Backbone interact. energy: -0.262 local terms energy: -136.704590 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -46.174 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: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -473.856669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.856669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.765958 (E_RNA) where: Base-Base interactions energy: -340.429 where: short stacking energy: -129.136 Base-Backbone interact. energy: -0.056 local terms energy: -134.281518 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -477.673283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.673283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.718064 (E_RNA) where: Base-Base interactions energy: -356.127 where: short stacking energy: -134.392 Base-Backbone interact. energy: -0.241 local terms energy: -121.350209 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -39.453 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: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -547.121427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.121427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.221367 (E_RNA) where: Base-Base interactions energy: -388.723 where: short stacking energy: -153.076 Base-Backbone interact. energy: -0.002 local terms energy: -158.893986 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -537.829343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.829343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.113828 (E_RNA) where: Base-Base interactions energy: -378.962 where: short stacking energy: -149.295 Base-Backbone interact. energy: -0.169 local terms energy: -158.983021 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -544.735169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.735169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.916430 (E_RNA) where: Base-Base interactions energy: -388.982 where: short stacking energy: -153.592 Base-Backbone interact. energy: -0.001 local terms energy: -155.933628 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -526.205239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.205239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.443374 (E_RNA) where: Base-Base interactions energy: -369.679 where: short stacking energy: -146.033 Base-Backbone interact. energy: -0.004 local terms energy: -156.759845 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -521.475692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.475692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.680263 (E_RNA) where: Base-Base interactions energy: -378.517 where: short stacking energy: -146.910 Base-Backbone interact. energy: -0.007 local terms energy: -143.156086 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -501.520448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.520448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.701224 (E_RNA) where: Base-Base interactions energy: -357.445 where: short stacking energy: -139.760 Base-Backbone interact. energy: 1.448 local terms energy: -148.378260 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.674 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -509.705448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.705448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.398915 (E_RNA) where: Base-Base interactions energy: -364.552 where: short stacking energy: -139.766 Base-Backbone interact. energy: -0.043 local terms energy: -145.803389 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -491.407875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.407875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.975846 (E_RNA) where: Base-Base interactions energy: -351.001 where: short stacking energy: -132.753 Base-Backbone interact. energy: -0.532 local terms energy: -140.442478 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -41.445 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: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -486.566062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.566062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.958080 (E_RNA) where: Base-Base interactions energy: -349.472 where: short stacking energy: -133.126 Base-Backbone interact. energy: -0.006 local terms energy: -137.940017 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -456.806459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.806459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.653000 (E_RNA) where: Base-Base interactions energy: -337.051 where: short stacking energy: -130.197 Base-Backbone interact. energy: -0.011 local terms energy: -120.590672 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -547.338213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.338213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.510948 (E_RNA) where: Base-Base interactions energy: -389.010 where: short stacking energy: -151.489 Base-Backbone interact. energy: -0.035 local terms energy: -161.138798 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.673 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -534.771967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.771967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.861622 (E_RNA) where: Base-Base interactions energy: -386.239 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.010 local terms energy: -148.612693 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -535.294940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.294940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.696248 (E_RNA) where: Base-Base interactions energy: -370.741 where: short stacking energy: -144.952 Base-Backbone interact. energy: -0.001 local terms energy: -164.954914 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -49.625 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: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -534.280789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.280789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.455226 (E_RNA) where: Base-Base interactions energy: -378.616 where: short stacking energy: -147.598 Base-Backbone interact. energy: -0.003 local terms energy: -155.837202 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -48.990 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: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -515.265972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.265972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.425591 (E_RNA) where: Base-Base interactions energy: -370.649 where: short stacking energy: -139.318 Base-Backbone interact. energy: -0.005 local terms energy: -147.777089 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.006 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -476.996313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.996313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.340756 (E_RNA) where: Base-Base interactions energy: -340.194 where: short stacking energy: -124.230 Base-Backbone interact. energy: -0.027 local terms energy: -137.970627 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -487.302655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.302655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.474760 (E_RNA) where: Base-Base interactions energy: -341.514 where: short stacking energy: -130.521 Base-Backbone interact. energy: -0.070 local terms energy: -145.890491 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -43.108 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: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -483.885039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.885039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.217965 (E_RNA) where: Base-Base interactions energy: -341.714 where: short stacking energy: -126.526 Base-Backbone interact. energy: -0.061 local terms energy: -142.442953 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -482.601899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.601899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.842377 (E_RNA) where: Base-Base interactions energy: -340.693 where: short stacking energy: -131.370 Base-Backbone interact. energy: -0.010 local terms energy: -142.139921 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -432.233828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.233828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.858516 (E_RNA) where: Base-Base interactions energy: -294.251 where: short stacking energy: -105.523 Base-Backbone interact. energy: -0.076 local terms energy: -138.531991 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -551.347141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.347141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.785949 (E_RNA) where: Base-Base interactions energy: -389.784 where: short stacking energy: -152.962 Base-Backbone interact. energy: -0.001 local terms energy: -162.635160 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -535.824899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.824899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.113141 (E_RNA) where: Base-Base interactions energy: -369.259 where: short stacking energy: -146.385 Base-Backbone interact. energy: 0.066 local terms energy: -166.920343 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -49.817 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: 353 Temperature: 1.000000 Total energy: -527.771966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.771966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.855597 (E_RNA) where: Base-Base interactions energy: -370.806 where: short stacking energy: -148.035 Base-Backbone interact. energy: -0.014 local terms energy: -157.035804 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -48.065 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: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -526.253133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.253133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.473458 (E_RNA) where: Base-Base interactions energy: -366.131 where: short stacking energy: -135.036 Base-Backbone interact. energy: -0.012 local terms energy: -160.651170 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -518.265588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.265588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.373540 (E_RNA) where: Base-Base interactions energy: -359.690 where: short stacking energy: -139.634 Base-Backbone interact. energy: -0.008 local terms energy: -158.674875 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -508.341422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.341422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.481314 (E_RNA) where: Base-Base interactions energy: -368.046 where: short stacking energy: -139.317 Base-Backbone interact. energy: -0.131 local terms energy: -140.304872 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -48.172 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: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -497.477357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.477357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.906290 (E_RNA) where: Base-Base interactions energy: -357.858 where: short stacking energy: -133.566 Base-Backbone interact. energy: -0.160 local terms energy: -140.059855 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -488.876017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.876017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.358971 (E_RNA) where: Base-Base interactions energy: -348.833 where: short stacking energy: -137.379 Base-Backbone interact. energy: -0.011 local terms energy: -140.514776 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -43.534 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: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -489.367284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.367284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.826877 (E_RNA) where: Base-Base interactions energy: -344.733 where: short stacking energy: -140.773 Base-Backbone interact. energy: -0.047 local terms energy: -145.046626 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -45.854 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: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -450.355349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.355349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.534232 (E_RNA) where: Base-Base interactions energy: -339.211 where: short stacking energy: -123.274 Base-Backbone interact. energy: -0.008 local terms energy: -113.314713 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -10.317 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -42.288 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: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -551.336744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.336744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.576698 (E_RNA) where: Base-Base interactions energy: -388.324 where: short stacking energy: -153.288 Base-Backbone interact. energy: -0.009 local terms energy: -163.474811 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -545.665949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.665949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.199047 (E_RNA) where: Base-Base interactions energy: -386.064 where: short stacking energy: -150.063 Base-Backbone interact. energy: -0.000 local terms energy: -160.134538 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -543.300361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.300361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.568531 (E_RNA) where: Base-Base interactions energy: -383.687 where: short stacking energy: -149.265 Base-Backbone interact. energy: -0.049 local terms energy: -160.504908 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -526.651349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.651349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.710069 (E_RNA) where: Base-Base interactions energy: -370.598 where: short stacking energy: -143.579 Base-Backbone interact. energy: -0.128 local terms energy: -155.983840 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -520.169504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.169504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.556595 (E_RNA) where: Base-Base interactions energy: -370.055 where: short stacking energy: -143.806 Base-Backbone interact. energy: -0.008 local terms energy: -150.493028 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -44.731 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: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -518.499612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.499612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.797903 (E_RNA) where: Base-Base interactions energy: -373.693 where: short stacking energy: -140.904 Base-Backbone interact. energy: -0.000 local terms energy: -145.104350 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -491.326334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.326334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.634376 (E_RNA) where: Base-Base interactions energy: -354.900 where: short stacking energy: -129.563 Base-Backbone interact. energy: -0.294 local terms energy: -136.441158 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -484.668231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.668231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.775591 (E_RNA) where: Base-Base interactions energy: -343.823 where: short stacking energy: -132.263 Base-Backbone interact. energy: -0.003 local terms energy: -141.454786 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -455.181556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.181556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.523731 (E_RNA) where: Base-Base interactions energy: -319.399 where: short stacking energy: -113.281 Base-Backbone interact. energy: -0.204 local terms energy: -137.920257 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -488.935573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.935573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.424630 (E_RNA) where: Base-Base interactions energy: -345.465 where: short stacking energy: -136.807 Base-Backbone interact. energy: -0.133 local terms energy: -143.826185 where: bonds (distance) C4'-P energy: -11.641 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -48.062 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: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -534.388747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.388747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.521531 (E_RNA) where: Base-Base interactions energy: -382.066 where: short stacking energy: -148.414 Base-Backbone interact. energy: 0.574 local terms energy: -153.029256 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -550.296104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.296104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.574558 (E_RNA) where: Base-Base interactions energy: -384.658 where: short stacking energy: -147.017 Base-Backbone interact. energy: -0.054 local terms energy: -165.862395 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -51.375 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: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -541.683333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.683333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.084383 (E_RNA) where: Base-Base interactions energy: -385.715 where: short stacking energy: -146.852 Base-Backbone interact. energy: -0.112 local terms energy: -156.328388 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -529.885611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.885611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.267125 (E_RNA) where: Base-Base interactions energy: -381.720 where: short stacking energy: -150.495 Base-Backbone interact. energy: -0.002 local terms energy: -149.654470 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -514.182264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.182264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.411922 (E_RNA) where: Base-Base interactions energy: -368.119 where: short stacking energy: -134.008 Base-Backbone interact. energy: -0.158 local terms energy: -146.134839 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -512.978963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.978963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.456042 (E_RNA) where: Base-Base interactions energy: -363.085 where: short stacking energy: -140.028 Base-Backbone interact. energy: 1.594 local terms energy: -152.466734 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -483.007642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.007642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.337263 (E_RNA) where: Base-Base interactions energy: -352.059 where: short stacking energy: -139.732 Base-Backbone interact. energy: -0.061 local terms energy: -131.823714 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -503.231327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.231327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.799076 (E_RNA) where: Base-Base interactions energy: -361.413 where: short stacking energy: -142.685 Base-Backbone interact. energy: 1.090 local terms energy: -143.475987 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -45.435 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: 355 Temperature: 1.300000 Total energy: -485.985821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.985821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.549696 (E_RNA) where: Base-Base interactions energy: -347.915 where: short stacking energy: -142.709 Base-Backbone interact. energy: -0.306 local terms energy: -138.329301 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -478.325302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.325302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.562009 (E_RNA) where: Base-Base interactions energy: -344.810 where: short stacking energy: -124.176 Base-Backbone interact. energy: -0.127 local terms energy: -133.625238 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -42.797 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: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -556.757730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.757730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.174451 (E_RNA) where: Base-Base interactions energy: -394.231 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.002 local terms energy: -162.940763 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -48.021 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: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -543.504620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.504620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.617899 (E_RNA) where: Base-Base interactions energy: -381.695 where: short stacking energy: -149.557 Base-Backbone interact. energy: -0.006 local terms energy: -161.917406 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -50.311 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: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -535.483450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.483450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.632557 (E_RNA) where: Base-Base interactions energy: -372.133 where: short stacking energy: -148.527 Base-Backbone interact. energy: -0.003 local terms energy: -163.496588 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -531.934227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.934227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.103425 (E_RNA) where: Base-Base interactions energy: -371.430 where: short stacking energy: -139.191 Base-Backbone interact. energy: -0.224 local terms energy: -160.450280 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -518.947255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.947255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.358718 (E_RNA) where: Base-Base interactions energy: -368.390 where: short stacking energy: -142.076 Base-Backbone interact. energy: -0.074 local terms energy: -150.894923 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -44.682 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: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -511.919097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.919097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.244806 (E_RNA) where: Base-Base interactions energy: -369.063 where: short stacking energy: -149.908 Base-Backbone interact. energy: -0.309 local terms energy: -143.384058 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -487.099629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.099629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.404397 (E_RNA) where: Base-Base interactions energy: -347.470 where: short stacking energy: -128.689 Base-Backbone interact. energy: -0.001 local terms energy: -140.109940 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -479.849290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.849290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.785825 (E_RNA) where: Base-Base interactions energy: -341.435 where: short stacking energy: -137.650 Base-Backbone interact. energy: -0.008 local terms energy: -139.343063 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -503.466827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.466827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.177686 (E_RNA) where: Base-Base interactions energy: -351.453 where: short stacking energy: -138.384 Base-Backbone interact. energy: -0.001 local terms energy: -152.723370 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -49.341 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: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -478.539400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.539400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.800652 (E_RNA) where: Base-Base interactions energy: -357.158 where: short stacking energy: -138.506 Base-Backbone interact. energy: -0.042 local terms energy: -121.599865 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -44.506 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: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -550.950289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.950289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.132149 (E_RNA) where: Base-Base interactions energy: -385.719 where: short stacking energy: -153.990 Base-Backbone interact. energy: -0.157 local terms energy: -165.255872 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -556.064610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.064610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.135942 (E_RNA) where: Base-Base interactions energy: -387.648 where: short stacking energy: -155.263 Base-Backbone interact. energy: -0.001 local terms energy: -169.314414 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -524.653493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.653493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.784685 (E_RNA) where: Base-Base interactions energy: -374.539 where: short stacking energy: -146.385 Base-Backbone interact. energy: -0.485 local terms energy: -149.761268 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -47.986 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: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -527.575499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.575499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.127715 (E_RNA) where: Base-Base interactions energy: -368.975 where: short stacking energy: -145.210 Base-Backbone interact. energy: -0.576 local terms energy: -158.576201 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -514.621342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.621342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.121154 (E_RNA) where: Base-Base interactions energy: -372.274 where: short stacking energy: -142.717 Base-Backbone interact. energy: -0.066 local terms energy: -142.780427 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -514.117265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.117265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.383161 (E_RNA) where: Base-Base interactions energy: -364.739 where: short stacking energy: -146.771 Base-Backbone interact. energy: -0.002 local terms energy: -150.555491 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -492.755189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.755189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.970727 (E_RNA) where: Base-Base interactions energy: -356.131 where: short stacking energy: -136.599 Base-Backbone interact. energy: -0.118 local terms energy: -136.721272 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -496.748090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.748090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.089112 (E_RNA) where: Base-Base interactions energy: -355.477 where: short stacking energy: -134.459 Base-Backbone interact. energy: -0.001 local terms energy: -142.087420 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -468.641263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.641263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.258260 (E_RNA) where: Base-Base interactions energy: -339.902 where: short stacking energy: -128.996 Base-Backbone interact. energy: -0.067 local terms energy: -129.289644 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -467.158380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.158380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.798183 (E_RNA) where: Base-Base interactions energy: -340.907 where: short stacking energy: -123.646 Base-Backbone interact. energy: 0.356 local terms energy: -127.246565 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -41.013 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: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -543.927716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.927716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.010823 (E_RNA) where: Base-Base interactions energy: -382.558 where: short stacking energy: -149.577 Base-Backbone interact. energy: -0.451 local terms energy: -161.001581 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -545.384777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.384777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.824209 (E_RNA) where: Base-Base interactions energy: -378.481 where: short stacking energy: -150.512 Base-Backbone interact. energy: -0.420 local terms energy: -166.922735 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -534.874256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.874256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.050147 (E_RNA) where: Base-Base interactions energy: -373.036 where: short stacking energy: -152.973 Base-Backbone interact. energy: -0.043 local terms energy: -161.970771 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -518.239556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.239556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.461537 (E_RNA) where: Base-Base interactions energy: -374.645 where: short stacking energy: -145.365 Base-Backbone interact. energy: -0.136 local terms energy: -145.007551 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -518.013615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.013615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.275314 (E_RNA) where: Base-Base interactions energy: -364.323 where: short stacking energy: -142.556 Base-Backbone interact. energy: 0.086 local terms energy: -154.037919 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -512.100088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.100088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.324435 (E_RNA) where: Base-Base interactions energy: -363.103 where: short stacking energy: -143.986 Base-Backbone interact. energy: -0.018 local terms energy: -150.275469 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -494.301250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.301250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.819898 (E_RNA) where: Base-Base interactions energy: -357.222 where: short stacking energy: -138.354 Base-Backbone interact. energy: -0.018 local terms energy: -137.579894 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -45.323 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: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -475.163018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.163018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.245388 (E_RNA) where: Base-Base interactions energy: -341.610 where: short stacking energy: -136.702 Base-Backbone interact. energy: -0.006 local terms energy: -134.629837 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -472.425848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.425848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.854914 (E_RNA) where: Base-Base interactions energy: -346.853 where: short stacking energy: -130.803 Base-Backbone interact. energy: -0.143 local terms energy: -125.859464 where: bonds (distance) C4'-P energy: -12.192 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -44.321 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -472.873738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.873738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.335602 (E_RNA) where: Base-Base interactions energy: -330.313 where: short stacking energy: -126.271 Base-Backbone interact. energy: -0.007 local terms energy: -145.151108 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -43.498 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -547.220109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.220109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.721921 (E_RNA) where: Base-Base interactions energy: -383.154 where: short stacking energy: -147.495 Base-Backbone interact. energy: -0.006 local terms energy: -164.973513 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -540.828956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.828956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.034477 (E_RNA) where: Base-Base interactions energy: -380.149 where: short stacking energy: -152.794 Base-Backbone interact. energy: -1.074 local terms energy: -159.811826 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -46.573 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: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -533.907608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.907608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.977433 (E_RNA) where: Base-Base interactions energy: -371.521 where: short stacking energy: -150.782 Base-Backbone interact. energy: -0.007 local terms energy: -162.449628 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -50.113 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: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -526.914494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.914494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.050781 (E_RNA) where: Base-Base interactions energy: -378.777 where: short stacking energy: -148.645 Base-Backbone interact. energy: -0.209 local terms energy: -148.064814 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -516.978763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.978763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.173483 (E_RNA) where: Base-Base interactions energy: -367.390 where: short stacking energy: -146.114 Base-Backbone interact. energy: -0.019 local terms energy: -149.764569 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -47.476 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: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -509.628627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.628627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.760291 (E_RNA) where: Base-Base interactions energy: -366.370 where: short stacking energy: -138.880 Base-Backbone interact. energy: -0.011 local terms energy: -143.379436 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -47.408 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: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -504.803279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.803279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.196911 (E_RNA) where: Base-Base interactions energy: -353.040 where: short stacking energy: -130.326 Base-Backbone interact. energy: -0.300 local terms energy: -151.928198 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.394 (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: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -485.257304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.257304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.511338 (E_RNA) where: Base-Base interactions energy: -359.226 where: short stacking energy: -140.588 Base-Backbone interact. energy: -0.008 local terms energy: -126.277598 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -485.594638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.594638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.854675 (E_RNA) where: Base-Base interactions energy: -343.855 where: short stacking energy: -129.603 Base-Backbone interact. energy: -0.125 local terms energy: -141.874180 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -472.825939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.825939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.258310 (E_RNA) where: Base-Base interactions energy: -329.604 where: short stacking energy: -127.939 Base-Backbone interact. energy: -0.184 local terms energy: -144.594982 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -550.553082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.553082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.694915 (E_RNA) where: Base-Base interactions energy: -390.306 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.005 local terms energy: -161.501962 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -544.077774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.077774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.266778 (E_RNA) where: Base-Base interactions energy: -391.729 where: short stacking energy: -151.610 Base-Backbone interact. energy: -0.003 local terms energy: -152.534796 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -50.457 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: 360 Temperature: 1.000000 Total energy: -534.308159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.308159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.474509 (E_RNA) where: Base-Base interactions energy: -378.408 where: short stacking energy: -144.285 Base-Backbone interact. energy: -0.013 local terms energy: -156.053317 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -535.735459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.735459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.240802 (E_RNA) where: Base-Base interactions energy: -380.430 where: short stacking energy: -151.385 Base-Backbone interact. energy: -0.013 local terms energy: -155.797686 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -46.747 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: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -521.947744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.947744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.074246 (E_RNA) where: Base-Base interactions energy: -375.021 where: short stacking energy: -146.613 Base-Backbone interact. energy: -0.049 local terms energy: -147.004421 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -517.434499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.434499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.983737 (E_RNA) where: Base-Base interactions energy: -370.573 where: short stacking energy: -146.334 Base-Backbone interact. energy: -0.002 local terms energy: -147.409027 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -49.476 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: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -495.559456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.559456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.914571 (E_RNA) where: Base-Base interactions energy: -361.481 where: short stacking energy: -142.739 Base-Backbone interact. energy: -0.491 local terms energy: -133.942368 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -505.246390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.246390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.528245 (E_RNA) where: Base-Base interactions energy: -361.904 where: short stacking energy: -141.682 Base-Backbone interact. energy: -0.612 local terms energy: -143.011744 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -47.164 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: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -490.535448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.535448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.695652 (E_RNA) where: Base-Base interactions energy: -344.351 where: short stacking energy: -129.623 Base-Backbone interact. energy: -0.041 local terms energy: -146.986442 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -476.346918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.346918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.861460 (E_RNA) where: Base-Base interactions energy: -336.618 where: short stacking energy: -134.784 Base-Backbone interact. energy: -0.074 local terms energy: -140.168982 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -43.490 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: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -548.323177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.323177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.529142 (E_RNA) where: Base-Base interactions energy: -384.541 where: short stacking energy: -149.552 Base-Backbone interact. energy: -0.010 local terms energy: -163.978215 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -47.676 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: 361 Temperature: 0.950000 Total energy: -541.360027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.360027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.453054 (E_RNA) where: Base-Base interactions energy: -379.929 where: short stacking energy: -146.274 Base-Backbone interact. energy: -0.004 local terms energy: -163.720646 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.200 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -535.579261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.579261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.180816 (E_RNA) where: Base-Base interactions energy: -378.730 where: short stacking energy: -143.929 Base-Backbone interact. energy: -0.000 local terms energy: -157.450250 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -528.234972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.234972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.669620 (E_RNA) where: Base-Base interactions energy: -374.536 where: short stacking energy: -144.924 Base-Backbone interact. energy: -0.590 local terms energy: -155.113931 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -514.613424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.613424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.701070 (E_RNA) where: Base-Base interactions energy: -366.410 where: short stacking energy: -147.157 Base-Backbone interact. energy: -0.113 local terms energy: -149.178252 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -515.949443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.949443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.600375 (E_RNA) where: Base-Base interactions energy: -373.644 where: short stacking energy: -148.974 Base-Backbone interact. energy: -0.035 local terms energy: -142.921352 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -493.387009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.387009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.208078 (E_RNA) where: Base-Base interactions energy: -352.822 where: short stacking energy: -132.821 Base-Backbone interact. energy: -0.282 local terms energy: -141.104255 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -46.531 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: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -498.907647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.907647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.180093 (E_RNA) where: Base-Base interactions energy: -354.312 where: short stacking energy: -133.089 Base-Backbone interact. energy: 0.538 local terms energy: -145.406798 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -488.476950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.476950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.731883 (E_RNA) where: Base-Base interactions energy: -349.470 where: short stacking energy: -134.192 Base-Backbone interact. energy: -0.004 local terms energy: -139.257311 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -476.130816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.130816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.428183 (E_RNA) where: Base-Base interactions energy: -351.946 where: short stacking energy: -129.367 Base-Backbone interact. energy: -0.123 local terms energy: -124.359319 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -42.322 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: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -547.249456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.249456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.288668 (E_RNA) where: Base-Base interactions energy: -377.804 where: short stacking energy: -144.722 Base-Backbone interact. energy: -0.000 local terms energy: -170.206354 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -541.185440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.185440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.428432 (E_RNA) where: Base-Base interactions energy: -385.250 where: short stacking energy: -154.360 Base-Backbone interact. energy: -0.282 local terms energy: -156.426576 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -531.803029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.803029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.019705 (E_RNA) where: Base-Base interactions energy: -377.886 where: short stacking energy: -144.487 Base-Backbone interact. energy: -0.000 local terms energy: -155.489393 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -45.146 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -529.498530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.498530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.759017 (E_RNA) where: Base-Base interactions energy: -381.324 where: short stacking energy: -146.203 Base-Backbone interact. energy: -0.257 local terms energy: -148.178276 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -511.136235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.136235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.775475 (E_RNA) where: Base-Base interactions energy: -368.969 where: short stacking energy: -139.420 Base-Backbone interact. energy: -0.082 local terms energy: -142.724843 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -512.200552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.200552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.600864 (E_RNA) where: Base-Base interactions energy: -359.986 where: short stacking energy: -136.429 Base-Backbone interact. energy: -0.006 local terms energy: -152.608472 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -515.195918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.195918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.616886 (E_RNA) where: Base-Base interactions energy: -362.190 where: short stacking energy: -144.098 Base-Backbone interact. energy: -0.174 local terms energy: -153.253692 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -485.259313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.259313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.667614 (E_RNA) where: Base-Base interactions energy: -341.461 where: short stacking energy: -130.798 Base-Backbone interact. energy: -0.001 local terms energy: -144.205198 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -485.534996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.534996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.596681 (E_RNA) where: Base-Base interactions energy: -355.779 where: short stacking energy: -134.098 Base-Backbone interact. energy: -0.008 local terms energy: -130.810185 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -44.126 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -482.132074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.132074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.553391 (E_RNA) where: Base-Base interactions energy: -354.071 where: short stacking energy: -138.812 Base-Backbone interact. energy: 0.355 local terms energy: -128.837806 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -41.516 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: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -555.322228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.322228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.467421 (E_RNA) where: Base-Base interactions energy: -394.088 where: short stacking energy: -153.616 Base-Backbone interact. energy: -0.079 local terms energy: -161.299806 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -537.865326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.865326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.024401 (E_RNA) where: Base-Base interactions energy: -380.287 where: short stacking energy: -148.016 Base-Backbone interact. energy: -0.011 local terms energy: -158.804151 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -540.139335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.139335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.479939 (E_RNA) where: Base-Base interactions energy: -386.474 where: short stacking energy: -153.938 Base-Backbone interact. energy: -0.000 local terms energy: -154.966618 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -526.499363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.499363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.670992 (E_RNA) where: Base-Base interactions energy: -368.065 where: short stacking energy: -142.292 Base-Backbone interact. energy: -0.214 local terms energy: -159.079184 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -518.874771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.874771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.100728 (E_RNA) where: Base-Base interactions energy: -368.484 where: short stacking energy: -141.452 Base-Backbone interact. energy: -0.494 local terms energy: -150.122228 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -45.204 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: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -511.169139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.169139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.530739 (E_RNA) where: Base-Base interactions energy: -361.606 where: short stacking energy: -138.600 Base-Backbone interact. energy: -0.002 local terms energy: -150.184045 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -509.313426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.313426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.677053 (E_RNA) where: Base-Base interactions energy: -373.473 where: short stacking energy: -142.396 Base-Backbone interact. energy: -0.297 local terms energy: -135.907183 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -45.055 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: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -502.152652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.152652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.869157 (E_RNA) where: Base-Base interactions energy: -357.592 where: short stacking energy: -140.428 Base-Backbone interact. energy: -0.002 local terms energy: -145.275797 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -487.725076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.725076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.931333 (E_RNA) where: Base-Base interactions energy: -341.635 where: short stacking energy: -128.451 Base-Backbone interact. energy: -0.661 local terms energy: -145.635025 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -471.669922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.669922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.252621 (E_RNA) where: Base-Base interactions energy: -340.438 where: short stacking energy: -127.028 Base-Backbone interact. energy: -0.040 local terms energy: -131.775153 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -41.179 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: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -549.977178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.977178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.138877 (E_RNA) where: Base-Base interactions energy: -378.587 where: short stacking energy: -149.614 Base-Backbone interact. energy: -0.001 local terms energy: -172.205844 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -541.972880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.972880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.199275 (E_RNA) where: Base-Base interactions energy: -385.694 where: short stacking energy: -157.790 Base-Backbone interact. energy: -0.046 local terms energy: -157.447306 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -531.004133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.004133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.347284 (E_RNA) where: Base-Base interactions energy: -377.651 where: short stacking energy: -144.792 Base-Backbone interact. energy: -0.001 local terms energy: -155.486884 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.791 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -516.292223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.292223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.632006 (E_RNA) where: Base-Base interactions energy: -367.831 where: short stacking energy: -146.696 Base-Backbone interact. energy: -0.412 local terms energy: -151.629645 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.241 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -520.071146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.071146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.428688 (E_RNA) where: Base-Base interactions energy: -367.099 where: short stacking energy: -149.074 Base-Backbone interact. energy: -0.001 local terms energy: -153.328583 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -515.989509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.989509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.238422 (E_RNA) where: Base-Base interactions energy: -371.524 where: short stacking energy: -145.990 Base-Backbone interact. energy: -0.004 local terms energy: -144.709607 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -48.064 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: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -508.131514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.131514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.708149 (E_RNA) where: Base-Base interactions energy: -373.510 where: short stacking energy: -148.076 Base-Backbone interact. energy: -0.006 local terms energy: -135.192838 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -494.917612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.917612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.480017 (E_RNA) where: Base-Base interactions energy: -354.406 where: short stacking energy: -136.319 Base-Backbone interact. energy: -0.002 local terms energy: -141.079125 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -476.941067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.941067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.713446 (E_RNA) where: Base-Base interactions energy: -337.823 where: short stacking energy: -128.895 Base-Backbone interact. energy: 0.975 local terms energy: -140.866085 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -472.223142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.223142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.110793 (E_RNA) where: Base-Base interactions energy: -347.476 where: short stacking energy: -133.765 Base-Backbone interact. energy: 0.377 local terms energy: -126.298537 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -554.025976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.025976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.239220 (E_RNA) where: Base-Base interactions energy: -391.940 where: short stacking energy: -155.685 Base-Backbone interact. energy: -0.017 local terms energy: -162.282292 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -547.984019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.984019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.278156 (E_RNA) where: Base-Base interactions energy: -380.584 where: short stacking energy: -153.990 Base-Backbone interact. energy: -0.041 local terms energy: -167.652671 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -546.267347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.267347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.673289 (E_RNA) where: Base-Base interactions energy: -375.315 where: short stacking energy: -148.488 Base-Backbone interact. energy: -0.602 local terms energy: -170.756502 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -527.642779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.642779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.779904 (E_RNA) where: Base-Base interactions energy: -373.641 where: short stacking energy: -149.891 Base-Backbone interact. energy: -0.006 local terms energy: -154.132840 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -515.266728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.266728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.804194 (E_RNA) where: Base-Base interactions energy: -364.600 where: short stacking energy: -148.412 Base-Backbone interact. energy: -0.001 local terms energy: -151.203527 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -47.386 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: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -516.095354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.095354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.627311 (E_RNA) where: Base-Base interactions energy: -365.191 where: short stacking energy: -136.909 Base-Backbone interact. energy: -0.006 local terms energy: -151.430300 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -500.093965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.093965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.348842 (E_RNA) where: Base-Base interactions energy: -357.226 where: short stacking energy: -128.478 Base-Backbone interact. energy: 0.692 local terms energy: -143.814075 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -44.523 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: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -495.186594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.186594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.942815 (E_RNA) where: Base-Base interactions energy: -356.839 where: short stacking energy: -135.178 Base-Backbone interact. energy: -0.003 local terms energy: -139.100771 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -45.362 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: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -473.388480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.388480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.060469 (E_RNA) where: Base-Base interactions energy: -346.826 where: short stacking energy: -131.200 Base-Backbone interact. energy: -0.008 local terms energy: -127.358763 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -43.778 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -464.679802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.679802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.916834 (E_RNA) where: Base-Base interactions energy: -328.846 where: short stacking energy: -119.321 Base-Backbone interact. energy: 0.059 local terms energy: -136.130127 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -45.404 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: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -539.947746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.947746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.032301 (E_RNA) where: Base-Base interactions energy: -388.453 where: short stacking energy: -152.324 Base-Backbone interact. energy: -0.004 local terms energy: -152.442224 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -546.146434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.146434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.201557 (E_RNA) where: Base-Base interactions energy: -379.993 where: short stacking energy: -148.538 Base-Backbone interact. energy: -0.002 local terms energy: -166.206289 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -544.127560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.127560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.176646 (E_RNA) where: Base-Base interactions energy: -378.058 where: short stacking energy: -151.864 Base-Backbone interact. energy: -0.202 local terms energy: -165.916545 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -50.277 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: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -528.890240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.890240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.153622 (E_RNA) where: Base-Base interactions energy: -373.516 where: short stacking energy: -144.288 Base-Backbone interact. energy: -0.001 local terms energy: -156.045180 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -524.860529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.860529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.236877 (E_RNA) where: Base-Base interactions energy: -373.023 where: short stacking energy: -146.007 Base-Backbone interact. energy: -0.763 local terms energy: -151.451483 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -45.962 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: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -523.920379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.920379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.190690 (E_RNA) where: Base-Base interactions energy: -370.617 where: short stacking energy: -142.126 Base-Backbone interact. energy: -0.012 local terms energy: -153.561339 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -50.297 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: 366 Temperature: 1.200000 Total energy: -490.445981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.445981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.055120 (E_RNA) where: Base-Base interactions energy: -352.629 where: short stacking energy: -135.325 Base-Backbone interact. energy: -0.251 local terms energy: -138.175143 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -502.139118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.139118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.877292 (E_RNA) where: Base-Base interactions energy: -349.194 where: short stacking energy: -133.401 Base-Backbone interact. energy: -0.014 local terms energy: -153.668749 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -472.247937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.247937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.834344 (E_RNA) where: Base-Base interactions energy: -346.774 where: short stacking energy: -136.767 Base-Backbone interact. energy: -0.069 local terms energy: -125.991147 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -484.801141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.801141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.887280 (E_RNA) where: Base-Base interactions energy: -341.025 where: short stacking energy: -125.469 Base-Backbone interact. energy: -0.106 local terms energy: -144.756383 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -551.594967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.594967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.801839 (E_RNA) where: Base-Base interactions energy: -385.863 where: short stacking energy: -152.727 Base-Backbone interact. energy: -0.000 local terms energy: -165.938658 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -530.402805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.402805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.466786 (E_RNA) where: Base-Base interactions energy: -385.790 where: short stacking energy: -152.128 Base-Backbone interact. energy: -0.009 local terms energy: -144.668611 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -531.121711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.121711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.383836 (E_RNA) where: Base-Base interactions energy: -381.726 where: short stacking energy: -149.828 Base-Backbone interact. energy: -0.001 local terms energy: -150.313796 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -533.576196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.576196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.869055 (E_RNA) where: Base-Base interactions energy: -371.492 where: short stacking energy: -147.767 Base-Backbone interact. energy: -0.001 local terms energy: -164.548201 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -521.168944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.168944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.332018 (E_RNA) where: Base-Base interactions energy: -371.577 where: short stacking energy: -143.033 Base-Backbone interact. energy: -0.101 local terms energy: -149.654426 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -47.622 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: 367 Temperature: 1.150000 Total energy: -505.065260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.065260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.771398 (E_RNA) where: Base-Base interactions energy: -358.564 where: short stacking energy: -138.549 Base-Backbone interact. energy: -0.025 local terms energy: -147.182233 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -500.921548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.921548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.154233 (E_RNA) where: Base-Base interactions energy: -345.749 where: short stacking energy: -134.147 Base-Backbone interact. energy: -0.024 local terms energy: -155.381215 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -46.957 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: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -488.285289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.285289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.539216 (E_RNA) where: Base-Base interactions energy: -346.984 where: short stacking energy: -136.720 Base-Backbone interact. energy: -0.010 local terms energy: -141.545113 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -44.569 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: 367 Temperature: 1.300000 Total energy: -481.526246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.526246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.176664 (E_RNA) where: Base-Base interactions energy: -361.463 where: short stacking energy: -143.330 Base-Backbone interact. energy: -0.012 local terms energy: -120.701394 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -4.691 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -456.945413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.945413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.215212 (E_RNA) where: Base-Base interactions energy: -329.301 where: short stacking energy: -120.218 Base-Backbone interact. energy: 0.439 local terms energy: -128.352458 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -551.499512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.499512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.542441 (E_RNA) where: Base-Base interactions energy: -389.777 where: short stacking energy: -156.196 Base-Backbone interact. energy: -0.001 local terms energy: -161.764011 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -544.390062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.390062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.642345 (E_RNA) where: Base-Base interactions energy: -383.424 where: short stacking energy: -154.440 Base-Backbone interact. energy: -0.002 local terms energy: -161.216246 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -533.685588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.685588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.016919 (E_RNA) where: Base-Base interactions energy: -377.854 where: short stacking energy: -143.610 Base-Backbone interact. energy: -0.008 local terms energy: -156.154607 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -50.580 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: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -520.922646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.922646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.229593 (E_RNA) where: Base-Base interactions energy: -371.241 where: short stacking energy: -149.480 Base-Backbone interact. energy: 0.399 local terms energy: -150.387895 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -44.599 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: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -522.174924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.174924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.393947 (E_RNA) where: Base-Base interactions energy: -366.375 where: short stacking energy: -145.674 Base-Backbone interact. energy: -0.003 local terms energy: -156.016472 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -496.975832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.975832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.405277 (E_RNA) where: Base-Base interactions energy: -352.465 where: short stacking energy: -138.864 Base-Backbone interact. energy: -0.187 local terms energy: -144.752979 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -44.778 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: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -501.315276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.315276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.598987 (E_RNA) where: Base-Base interactions energy: -355.342 where: short stacking energy: -137.253 Base-Backbone interact. energy: -0.013 local terms energy: -146.762012 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -492.183589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.183589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.561353 (E_RNA) where: Base-Base interactions energy: -354.450 where: short stacking energy: -136.620 Base-Backbone interact. energy: -0.016 local terms energy: -138.095411 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -44.130 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -489.366060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.366060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.163740 (E_RNA) where: Base-Base interactions energy: -361.344 where: short stacking energy: -134.939 Base-Backbone interact. energy: -0.029 local terms energy: -128.790532 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -45.822 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: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -451.982613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.982613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.735260 (E_RNA) where: Base-Base interactions energy: -316.513 where: short stacking energy: -117.637 Base-Backbone interact. energy: -0.191 local terms energy: -139.031050 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 3.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -554.201657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.201657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.411698 (E_RNA) where: Base-Base interactions energy: -387.620 where: short stacking energy: -153.469 Base-Backbone interact. energy: -0.192 local terms energy: -166.884462 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -537.959052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.959052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.209570 (E_RNA) where: Base-Base interactions energy: -380.926 where: short stacking energy: -149.223 Base-Backbone interact. energy: -0.223 local terms energy: -157.059821 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -48.085 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: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -530.740215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.740215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.062181 (E_RNA) where: Base-Base interactions energy: -371.240 where: short stacking energy: -148.477 Base-Backbone interact. energy: -0.123 local terms energy: -160.274457 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -523.491864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.491864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.842759 (E_RNA) where: Base-Base interactions energy: -377.431 where: short stacking energy: -150.926 Base-Backbone interact. energy: -0.008 local terms energy: -146.403694 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -45.926 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -525.784757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.784757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.976906 (E_RNA) where: Base-Base interactions energy: -371.644 where: short stacking energy: -148.218 Base-Backbone interact. energy: -0.011 local terms energy: -154.321293 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -497.717755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.717755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.033679 (E_RNA) where: Base-Base interactions energy: -360.810 where: short stacking energy: -135.803 Base-Backbone interact. energy: -0.139 local terms energy: -137.084185 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -41.809 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: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -497.046682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.046682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.621093 (E_RNA) where: Base-Base interactions energy: -348.865 where: short stacking energy: -133.087 Base-Backbone interact. energy: -0.093 local terms energy: -148.662640 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -477.699019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.699019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.796789 (E_RNA) where: Base-Base interactions energy: -354.070 where: short stacking energy: -135.760 Base-Backbone interact. energy: -0.018 local terms energy: -123.709464 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -474.732554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.732554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.152012 (E_RNA) where: Base-Base interactions energy: -336.908 where: short stacking energy: -127.739 Base-Backbone interact. energy: 0.169 local terms energy: -138.413095 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -474.295904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.295904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.987529 (E_RNA) where: Base-Base interactions energy: -344.542 where: short stacking energy: -134.915 Base-Backbone interact. energy: -0.152 local terms energy: -130.293782 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -43.819 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -553.880019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.880019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.085978 (E_RNA) where: Base-Base interactions energy: -395.233 where: short stacking energy: -159.903 Base-Backbone interact. energy: -0.003 local terms energy: -158.849713 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -50.956 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: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -537.173779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.173779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.350297 (E_RNA) where: Base-Base interactions energy: -381.697 where: short stacking energy: -149.770 Base-Backbone interact. energy: -0.007 local terms energy: -155.646566 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -49.227 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: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -528.283659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.283659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.472716 (E_RNA) where: Base-Base interactions energy: -380.540 where: short stacking energy: -154.458 Base-Backbone interact. energy: -0.001 local terms energy: -149.678972 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.747 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -530.442842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.442842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.152841 (E_RNA) where: Base-Base interactions energy: -371.743 where: short stacking energy: -149.144 Base-Backbone interact. energy: -0.002 local terms energy: -159.408065 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -48.427 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: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -520.226000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.226000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.696976 (E_RNA) where: Base-Base interactions energy: -365.256 where: short stacking energy: -146.220 Base-Backbone interact. energy: -0.045 local terms energy: -155.395922 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -501.715628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.715628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.565079 (E_RNA) where: Base-Base interactions energy: -361.453 where: short stacking energy: -135.288 Base-Backbone interact. energy: -0.009 local terms energy: -142.195041 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 0.849 (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: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -482.543289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.543289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.811484 (E_RNA) where: Base-Base interactions energy: -348.715 where: short stacking energy: -132.121 Base-Backbone interact. energy: -0.202 local terms energy: -133.894613 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -489.072552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.072552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.534642 (E_RNA) where: Base-Base interactions energy: -355.518 where: short stacking energy: -135.047 Base-Backbone interact. energy: -0.061 local terms energy: -133.955367 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -502.672344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.672344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.129126 (E_RNA) where: Base-Base interactions energy: -358.669 where: short stacking energy: -143.170 Base-Backbone interact. energy: -0.007 local terms energy: -144.453688 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -465.848266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.848266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.641539 (E_RNA) where: Base-Base interactions energy: -331.370 where: short stacking energy: -129.315 Base-Backbone interact. energy: -0.245 local terms energy: -135.025887 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -44.983 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: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -549.758319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.758319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.894713 (E_RNA) where: Base-Base interactions energy: -380.090 where: short stacking energy: -150.685 Base-Backbone interact. energy: -0.099 local terms energy: -169.705261 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -45.143 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: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -540.964963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.964963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.633804 (E_RNA) where: Base-Base interactions energy: -378.510 where: short stacking energy: -147.433 Base-Backbone interact. energy: -0.157 local terms energy: -163.459115 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -526.589679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.589679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.865457 (E_RNA) where: Base-Base interactions energy: -375.790 where: short stacking energy: -143.661 Base-Backbone interact. energy: -0.001 local terms energy: -151.992969 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -535.994736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.994736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.130153 (E_RNA) where: Base-Base interactions energy: -374.133 where: short stacking energy: -145.510 Base-Backbone interact. energy: 0.708 local terms energy: -162.973037 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -516.566452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.566452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.790981 (E_RNA) where: Base-Base interactions energy: -374.939 where: short stacking energy: -149.898 Base-Backbone interact. energy: -0.030 local terms energy: -141.821674 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -47.071 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: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -511.585291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.585291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.852213 (E_RNA) where: Base-Base interactions energy: -368.486 where: short stacking energy: -140.346 Base-Backbone interact. energy: -0.081 local terms energy: -143.988988 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -492.024002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.024002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.949892 (E_RNA) where: Base-Base interactions energy: -357.908 where: short stacking energy: -142.161 Base-Backbone interact. energy: -0.031 local terms energy: -137.580796 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.570 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -491.924539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.924539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.203814 (E_RNA) where: Base-Base interactions energy: -348.165 where: short stacking energy: -129.537 Base-Backbone interact. energy: -0.004 local terms energy: -144.035097 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -487.351584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.351584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.801531 (E_RNA) where: Base-Base interactions energy: -349.753 where: short stacking energy: -135.881 Base-Backbone interact. energy: -0.015 local terms energy: -138.033642 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -41.735 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: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -465.067287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.067287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.544503 (E_RNA) where: Base-Base interactions energy: -328.622 where: short stacking energy: -125.430 Base-Backbone interact. energy: -0.326 local terms energy: -136.596524 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -550.826493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.826493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.263830 (E_RNA) where: Base-Base interactions energy: -384.262 where: short stacking energy: -151.558 Base-Backbone interact. energy: -0.003 local terms energy: -167.179885 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -542.675681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.675681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.834409 (E_RNA) where: Base-Base interactions energy: -375.479 where: short stacking energy: -144.158 Base-Backbone interact. energy: -0.001 local terms energy: -167.354919 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -529.786635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.786635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.259013 (E_RNA) where: Base-Base interactions energy: -371.523 where: short stacking energy: -140.023 Base-Backbone interact. energy: -0.002 local terms energy: -158.733711 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -50.672 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: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -524.059786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.059786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.443515 (E_RNA) where: Base-Base interactions energy: -367.066 where: short stacking energy: -147.096 Base-Backbone interact. energy: -0.002 local terms energy: -157.375742 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -518.144533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.144533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.572106 (E_RNA) where: Base-Base interactions energy: -368.392 where: short stacking energy: -144.460 Base-Backbone interact. energy: 0.139 local terms energy: -151.161062 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -505.614584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.614584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.110241 (E_RNA) where: Base-Base interactions energy: -364.734 where: short stacking energy: -140.160 Base-Backbone interact. energy: -0.053 local terms energy: -143.604825 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.281 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -494.511758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.511758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.759972 (E_RNA) where: Base-Base interactions energy: -346.903 where: short stacking energy: -136.986 Base-Backbone interact. energy: -0.026 local terms energy: -147.830802 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -485.667654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.667654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.870116 (E_RNA) where: Base-Base interactions energy: -353.516 where: short stacking energy: -137.359 Base-Backbone interact. energy: -0.003 local terms energy: -132.350808 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -492.552130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.552130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.239474 (E_RNA) where: Base-Base interactions energy: -345.878 where: short stacking energy: -134.070 Base-Backbone interact. energy: 0.375 local terms energy: -147.736385 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -479.000189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.000189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.633640 (E_RNA) where: Base-Base interactions energy: -342.825 where: short stacking energy: -130.205 Base-Backbone interact. energy: -0.003 local terms energy: -136.805709 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -44.604 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: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -543.498828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.498828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.060498 (E_RNA) where: Base-Base interactions energy: -380.185 where: short stacking energy: -151.368 Base-Backbone interact. energy: -0.012 local terms energy: -164.349686 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -533.817167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.817167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.163293 (E_RNA) where: Base-Base interactions energy: -384.736 where: short stacking energy: -151.250 Base-Backbone interact. energy: -0.002 local terms energy: -150.258764 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -528.366927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.366927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.503761 (E_RNA) where: Base-Base interactions energy: -371.128 where: short stacking energy: -141.797 Base-Backbone interact. energy: -0.011 local terms energy: -157.363907 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -518.964462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.964462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.472611 (E_RNA) where: Base-Base interactions energy: -365.871 where: short stacking energy: -139.624 Base-Backbone interact. energy: -0.036 local terms energy: -153.565647 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -48.520 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: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -522.722319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.722319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.026707 (E_RNA) where: Base-Base interactions energy: -369.376 where: short stacking energy: -144.238 Base-Backbone interact. energy: -0.001 local terms energy: -153.650033 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -50.985 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: 373 Temperature: 1.150000 Total energy: -505.396931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.396931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.693350 (E_RNA) where: Base-Base interactions energy: -362.342 where: short stacking energy: -142.257 Base-Backbone interact. energy: -0.104 local terms energy: -143.247914 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -494.238118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.238118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.757148 (E_RNA) where: Base-Base interactions energy: -348.067 where: short stacking energy: -135.056 Base-Backbone interact. energy: -0.106 local terms energy: -146.584202 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -44.128 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: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -491.652537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.652537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.917003 (E_RNA) where: Base-Base interactions energy: -358.743 where: short stacking energy: -136.733 Base-Backbone interact. energy: -0.004 local terms energy: -133.169256 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -43.045 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -491.973207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.973207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.089409 (E_RNA) where: Base-Base interactions energy: -358.509 where: short stacking energy: -141.997 Base-Backbone interact. energy: -0.001 local terms energy: -133.580015 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -479.297636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.297636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.319906 (E_RNA) where: Base-Base interactions energy: -338.513 where: short stacking energy: -131.247 Base-Backbone interact. energy: -0.000 local terms energy: -142.054255 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -542.894540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.894540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.170239 (E_RNA) where: Base-Base interactions energy: -373.807 where: short stacking energy: -143.994 Base-Backbone interact. energy: -0.317 local terms energy: -169.283411 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -547.923620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.923620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.033822 (E_RNA) where: Base-Base interactions energy: -387.796 where: short stacking energy: -146.877 Base-Backbone interact. energy: -0.001 local terms energy: -160.236378 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -532.496521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.496521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.745140 (E_RNA) where: Base-Base interactions energy: -377.972 where: short stacking energy: -147.027 Base-Backbone interact. energy: -0.007 local terms energy: -154.765836 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -45.519 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: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -520.241636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.241636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.299179 (E_RNA) where: Base-Base interactions energy: -365.090 where: short stacking energy: -139.696 Base-Backbone interact. energy: 0.656 local terms energy: -155.864721 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -505.805940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.805940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.925685 (E_RNA) where: Base-Base interactions energy: -357.403 where: short stacking energy: -135.749 Base-Backbone interact. energy: -0.006 local terms energy: -149.433862 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -42.068 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -504.307202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.307202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.602651 (E_RNA) where: Base-Base interactions energy: -363.604 where: short stacking energy: -133.330 Base-Backbone interact. energy: 0.572 local terms energy: -142.205212 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -44.970 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -502.419997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.419997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.827682 (E_RNA) where: Base-Base interactions energy: -354.011 where: short stacking energy: -131.778 Base-Backbone interact. energy: -0.005 local terms energy: -148.811188 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -481.008854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.008854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.524581 (E_RNA) where: Base-Base interactions energy: -352.987 where: short stacking energy: -132.861 Base-Backbone interact. energy: -0.003 local terms energy: -128.533750 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -42.015 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: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -469.434862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.434862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.139013 (E_RNA) where: Base-Base interactions energy: -344.989 where: short stacking energy: -127.800 Base-Backbone interact. energy: 0.363 local terms energy: -125.512724 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -42.160 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -452.104626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.104626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.376382 (E_RNA) where: Base-Base interactions energy: -329.390 where: short stacking energy: -123.615 Base-Backbone interact. energy: -0.098 local terms energy: -122.887587 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -548.882863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.882863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.093955 (E_RNA) where: Base-Base interactions energy: -381.358 where: short stacking energy: -151.005 Base-Backbone interact. energy: -0.018 local terms energy: -167.718088 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -543.420125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.420125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.746179 (E_RNA) where: Base-Base interactions energy: -378.138 where: short stacking energy: -144.413 Base-Backbone interact. energy: -0.212 local terms energy: -165.396698 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -519.072935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.072935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.178755 (E_RNA) where: Base-Base interactions energy: -367.174 where: short stacking energy: -139.448 Base-Backbone interact. energy: -0.351 local terms energy: -151.654493 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -47.482 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: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -530.837050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.837050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.931849 (E_RNA) where: Base-Base interactions energy: -371.409 where: short stacking energy: -145.309 Base-Backbone interact. energy: -0.001 local terms energy: -159.521807 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -49.098 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: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -522.698277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.698277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.240530 (E_RNA) where: Base-Base interactions energy: -367.631 where: short stacking energy: -141.594 Base-Backbone interact. energy: -0.056 local terms energy: -155.552927 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -503.855997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.855997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.412094 (E_RNA) where: Base-Base interactions energy: -346.463 where: short stacking energy: -126.905 Base-Backbone interact. energy: -0.131 local terms energy: -158.046071 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -488.081223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.081223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.269630 (E_RNA) where: Base-Base interactions energy: -355.120 where: short stacking energy: -130.950 Base-Backbone interact. energy: -0.004 local terms energy: -133.145722 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -41.289 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: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -494.916482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.916482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.502637 (E_RNA) where: Base-Base interactions energy: -362.065 where: short stacking energy: -137.716 Base-Backbone interact. energy: -0.015 local terms energy: -133.422734 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -46.434 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: 375 Temperature: 1.300000 Total energy: -490.811955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.811955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.271758 (E_RNA) where: Base-Base interactions energy: -352.068 where: short stacking energy: -134.051 Base-Backbone interact. energy: -0.004 local terms energy: -139.199925 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -497.790464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.790464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.235323 (E_RNA) where: Base-Base interactions energy: -356.434 where: short stacking energy: -139.755 Base-Backbone interact. energy: -0.002 local terms energy: -142.526720 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -549.613600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.613600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.970008 (E_RNA) where: Base-Base interactions energy: -387.259 where: short stacking energy: -155.652 Base-Backbone interact. energy: -0.002 local terms energy: -162.708622 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -540.307940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.307940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.596391 (E_RNA) where: Base-Base interactions energy: -382.577 where: short stacking energy: -153.919 Base-Backbone interact. energy: -0.002 local terms energy: -158.017721 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -531.535630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.535630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.715664 (E_RNA) where: Base-Base interactions energy: -376.983 where: short stacking energy: -146.229 Base-Backbone interact. energy: -0.029 local terms energy: -154.702766 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -531.687437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.687437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.978952 (E_RNA) where: Base-Base interactions energy: -382.207 where: short stacking energy: -149.166 Base-Backbone interact. energy: -0.105 local terms energy: -150.903956 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -518.196094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.196094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.947565 (E_RNA) where: Base-Base interactions energy: -371.534 where: short stacking energy: -145.796 Base-Backbone interact. energy: -0.001 local terms energy: -147.770912 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -498.831880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.831880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.264227 (E_RNA) where: Base-Base interactions energy: -362.758 where: short stacking energy: -141.553 Base-Backbone interact. energy: -0.002 local terms energy: -137.631905 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -502.472629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.472629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.983108 (E_RNA) where: Base-Base interactions energy: -363.861 where: short stacking energy: -142.601 Base-Backbone interact. energy: -0.046 local terms energy: -139.075722 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -484.913937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.913937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.350400 (E_RNA) where: Base-Base interactions energy: -348.504 where: short stacking energy: -135.151 Base-Backbone interact. energy: -0.171 local terms energy: -136.674836 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -43.578 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: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -490.312201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.312201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.718903 (E_RNA) where: Base-Base interactions energy: -340.106 where: short stacking energy: -132.538 Base-Backbone interact. energy: -0.000 local terms energy: -150.612791 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -48.071 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: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -478.166804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.166804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.529495 (E_RNA) where: Base-Base interactions energy: -337.359 where: short stacking energy: -133.470 Base-Backbone interact. energy: -0.045 local terms energy: -141.125581 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -549.778564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.778564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.916171 (E_RNA) where: Base-Base interactions energy: -385.673 where: short stacking energy: -150.514 Base-Backbone interact. energy: -0.009 local terms energy: -164.233663 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -537.652430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.652430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.866669 (E_RNA) where: Base-Base interactions energy: -381.544 where: short stacking energy: -148.509 Base-Backbone interact. energy: -0.290 local terms energy: -156.033214 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -535.233462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.233462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.288942 (E_RNA) where: Base-Base interactions energy: -381.683 where: short stacking energy: -151.795 Base-Backbone interact. energy: -0.001 local terms energy: -153.605397 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -47.970 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: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -520.052142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.052142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.140072 (E_RNA) where: Base-Base interactions energy: -366.832 where: short stacking energy: -142.187 Base-Backbone interact. energy: -0.002 local terms energy: -153.305852 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -46.126 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: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -514.128262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.128262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.435856 (E_RNA) where: Base-Base interactions energy: -375.547 where: short stacking energy: -150.100 Base-Backbone interact. energy: -0.314 local terms energy: -138.574176 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -502.274763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.274763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.426482 (E_RNA) where: Base-Base interactions energy: -358.198 where: short stacking energy: -139.128 Base-Backbone interact. energy: -0.027 local terms energy: -144.454120 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -490.995340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.995340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.540061 (E_RNA) where: Base-Base interactions energy: -355.312 where: short stacking energy: -136.130 Base-Backbone interact. energy: -0.112 local terms energy: -136.115726 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -42.905 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: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -501.976350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.976350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.183074 (E_RNA) where: Base-Base interactions energy: -353.023 where: short stacking energy: -140.053 Base-Backbone interact. energy: -0.014 local terms energy: -149.145879 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -48.975 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: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -467.727331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.727331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.500658 (E_RNA) where: Base-Base interactions energy: -322.610 where: short stacking energy: -134.280 Base-Backbone interact. energy: -0.068 local terms energy: -146.376257 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -494.981934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.981934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.652214 (E_RNA) where: Base-Base interactions energy: -355.857 where: short stacking energy: -141.492 Base-Backbone interact. energy: -0.302 local terms energy: -139.493594 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -549.665436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.665436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.906219 (E_RNA) where: Base-Base interactions energy: -384.667 where: short stacking energy: -157.243 Base-Backbone interact. energy: -0.284 local terms energy: -164.955136 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -50.202 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: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -539.250718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.250718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.613564 (E_RNA) where: Base-Base interactions energy: -375.801 where: short stacking energy: -148.340 Base-Backbone interact. energy: -0.022 local terms energy: -163.790918 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -541.265883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.265883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.594934 (E_RNA) where: Base-Base interactions energy: -387.704 where: short stacking energy: -153.371 Base-Backbone interact. energy: -0.000 local terms energy: -153.890456 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -51.135 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: 378 Temperature: 1.050000 Total energy: -527.744236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.744236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.217957 (E_RNA) where: Base-Base interactions energy: -368.273 where: short stacking energy: -149.740 Base-Backbone interact. energy: -0.024 local terms energy: -160.332629 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -511.421952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.421952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.611443 (E_RNA) where: Base-Base interactions energy: -367.445 where: short stacking energy: -140.893 Base-Backbone interact. energy: -0.064 local terms energy: -144.566252 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -512.907796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.907796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.132107 (E_RNA) where: Base-Base interactions energy: -369.104 where: short stacking energy: -150.672 Base-Backbone interact. energy: -0.096 local terms energy: -144.167982 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -496.320374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.320374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.712562 (E_RNA) where: Base-Base interactions energy: -368.171 where: short stacking energy: -141.160 Base-Backbone interact. energy: -0.008 local terms energy: -129.666279 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -488.500657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.500657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.916326 (E_RNA) where: Base-Base interactions energy: -358.017 where: short stacking energy: -133.562 Base-Backbone interact. energy: -0.011 local terms energy: -130.887940 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -488.100296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.100296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.563364 (E_RNA) where: Base-Base interactions energy: -343.396 where: short stacking energy: -137.817 Base-Backbone interact. energy: -0.031 local terms energy: -145.135775 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -478.929031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.929031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.636553 (E_RNA) where: Base-Base interactions energy: -338.215 where: short stacking energy: -136.754 Base-Backbone interact. energy: -0.016 local terms energy: -142.405802 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -544.794473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.794473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.097262 (E_RNA) where: Base-Base interactions energy: -393.063 where: short stacking energy: -160.033 Base-Backbone interact. energy: -0.011 local terms energy: -152.023318 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -527.540878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.540878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.902061 (E_RNA) where: Base-Base interactions energy: -372.628 where: short stacking energy: -146.498 Base-Backbone interact. energy: -0.098 local terms energy: -155.176599 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -537.769093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.769093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.466359 (E_RNA) where: Base-Base interactions energy: -375.337 where: short stacking energy: -147.360 Base-Backbone interact. energy: -0.007 local terms energy: -163.122321 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -48.559 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: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -528.180903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.180903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.387393 (E_RNA) where: Base-Base interactions energy: -376.062 where: short stacking energy: -144.424 Base-Backbone interact. energy: -0.011 local terms energy: -152.314881 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -47.649 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: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -505.497385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.497385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.662616 (E_RNA) where: Base-Base interactions energy: -364.867 where: short stacking energy: -135.889 Base-Backbone interact. energy: -0.092 local terms energy: -140.703417 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -502.751693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.751693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.178907 (E_RNA) where: Base-Base interactions energy: -355.507 where: short stacking energy: -139.260 Base-Backbone interact. energy: -0.046 local terms energy: -147.625541 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -44.508 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -492.777219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.777219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.902031 (E_RNA) where: Base-Base interactions energy: -350.790 where: short stacking energy: -134.888 Base-Backbone interact. energy: -0.044 local terms energy: -143.069117 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -494.250927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.250927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.801734 (E_RNA) where: Base-Base interactions energy: -359.681 where: short stacking energy: -142.948 Base-Backbone interact. energy: -0.016 local terms energy: -135.104513 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -44.209 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -494.373198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.373198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.711958 (E_RNA) where: Base-Base interactions energy: -361.538 where: short stacking energy: -136.793 Base-Backbone interact. energy: -0.005 local terms energy: -133.615307 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -44.605 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -475.234319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.234319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.676933 (E_RNA) where: Base-Base interactions energy: -337.701 where: short stacking energy: -128.427 Base-Backbone interact. energy: -0.001 local terms energy: -137.974508 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -41.408 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -550.883600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.883600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.162334 (E_RNA) where: Base-Base interactions energy: -393.499 where: short stacking energy: -154.887 Base-Backbone interact. energy: -0.003 local terms energy: -158.245109 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -547.769687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.769687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.871404 (E_RNA) where: Base-Base interactions energy: -383.800 where: short stacking energy: -153.484 Base-Backbone interact. energy: -0.073 local terms energy: -163.998591 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -544.177443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.177443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.594242 (E_RNA) where: Base-Base interactions energy: -379.125 where: short stacking energy: -150.539 Base-Backbone interact. energy: -0.015 local terms energy: -166.293255 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -528.406378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.406378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.780150 (E_RNA) where: Base-Base interactions energy: -372.802 where: short stacking energy: -152.163 Base-Backbone interact. energy: -0.005 local terms energy: -155.973027 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -505.111645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.111645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.673609 (E_RNA) where: Base-Base interactions energy: -367.726 where: short stacking energy: -142.024 Base-Backbone interact. energy: -0.004 local terms energy: -137.943230 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -44.485 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: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -506.069626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.069626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.675998 (E_RNA) where: Base-Base interactions energy: -362.076 where: short stacking energy: -136.932 Base-Backbone interact. energy: -0.012 local terms energy: -144.588145 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -44.317 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: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -519.267205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.267205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.686485 (E_RNA) where: Base-Base interactions energy: -368.564 where: short stacking energy: -142.223 Base-Backbone interact. energy: -0.005 local terms energy: -151.117249 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -486.753228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.753228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.629862 (E_RNA) where: Base-Base interactions energy: -343.355 where: short stacking energy: -125.141 Base-Backbone interact. energy: -0.023 local terms energy: -144.395238 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -489.795485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.795485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.216703 (E_RNA) where: Base-Base interactions energy: -352.177 where: short stacking energy: -136.799 Base-Backbone interact. energy: -0.004 local terms energy: -138.037101 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -483.181082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.181082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.534993 (E_RNA) where: Base-Base interactions energy: -352.312 where: short stacking energy: -135.428 Base-Backbone interact. energy: -0.002 local terms energy: -131.221534 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -45.366 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: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -551.417980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.417980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.927489 (E_RNA) where: Base-Base interactions energy: -378.319 where: short stacking energy: -151.516 Base-Backbone interact. energy: -0.015 local terms energy: -173.593306 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -537.417376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.417376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.542779 (E_RNA) where: Base-Base interactions energy: -383.221 where: short stacking energy: -146.340 Base-Backbone interact. energy: -0.008 local terms energy: -154.314151 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -540.742128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.742128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.815521 (E_RNA) where: Base-Base interactions energy: -388.856 where: short stacking energy: -153.255 Base-Backbone interact. energy: -0.027 local terms energy: -151.931708 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -528.187123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.187123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.420434 (E_RNA) where: Base-Base interactions energy: -373.918 where: short stacking energy: -148.348 Base-Backbone interact. energy: 0.170 local terms energy: -154.672466 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -42.676 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -525.938592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.938592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.605605 (E_RNA) where: Base-Base interactions energy: -376.705 where: short stacking energy: -149.646 Base-Backbone interact. energy: -0.307 local terms energy: -149.594531 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -50.941 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: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -507.098445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.098445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.546187 (E_RNA) where: Base-Base interactions energy: -351.711 where: short stacking energy: -138.181 Base-Backbone interact. energy: -0.001 local terms energy: -155.834526 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -43.610 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -497.821803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.821803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.240012 (E_RNA) where: Base-Base interactions energy: -352.074 where: short stacking energy: -135.977 Base-Backbone interact. energy: -0.006 local terms energy: -146.160118 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -493.629271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.629271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.981959 (E_RNA) where: Base-Base interactions energy: -352.975 where: short stacking energy: -136.320 Base-Backbone interact. energy: -0.001 local terms energy: -141.005961 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -43.972 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: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -480.417003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.417003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.245922 (E_RNA) where: Base-Base interactions energy: -345.961 where: short stacking energy: -136.438 Base-Backbone interact. energy: -0.002 local terms energy: -135.282965 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -475.809406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.809406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.106888 (E_RNA) where: Base-Base interactions energy: -338.991 where: short stacking energy: -124.748 Base-Backbone interact. energy: -0.298 local terms energy: -136.818398 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -42.286 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: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -545.188742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.188742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.440054 (E_RNA) where: Base-Base interactions energy: -378.495 where: short stacking energy: -146.642 Base-Backbone interact. energy: -0.001 local terms energy: -167.026031 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -543.303909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.303909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.588585 (E_RNA) where: Base-Base interactions energy: -381.721 where: short stacking energy: -152.828 Base-Backbone interact. energy: -0.009 local terms energy: -161.859158 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -530.812272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.812272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.156809 (E_RNA) where: Base-Base interactions energy: -370.840 where: short stacking energy: -143.302 Base-Backbone interact. energy: -0.007 local terms energy: -160.310211 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -49.209 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: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -544.482010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.482010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.937283 (E_RNA) where: Base-Base interactions energy: -375.039 where: short stacking energy: -146.910 Base-Backbone interact. energy: -0.000 local terms energy: -169.897628 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -504.551902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.551902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.643732 (E_RNA) where: Base-Base interactions energy: -354.094 where: short stacking energy: -134.015 Base-Backbone interact. energy: -0.079 local terms energy: -150.470745 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -501.988994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.988994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.264744 (E_RNA) where: Base-Base interactions energy: -345.198 where: short stacking energy: -129.869 Base-Backbone interact. energy: -0.003 local terms energy: -157.064032 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -45.737 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: 382 Temperature: 1.200000 Total energy: -489.894024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.894024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.420207 (E_RNA) where: Base-Base interactions energy: -353.680 where: short stacking energy: -136.900 Base-Backbone interact. energy: -0.190 local terms energy: -136.549724 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -494.336139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.336139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.779816 (E_RNA) where: Base-Base interactions energy: -347.547 where: short stacking energy: -132.886 Base-Backbone interact. energy: -0.001 local terms energy: -148.514826 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -466.591270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.591270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.992778 (E_RNA) where: Base-Base interactions energy: -336.696 where: short stacking energy: -131.091 Base-Backbone interact. energy: -0.047 local terms energy: -131.189353 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -469.442239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.442239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.150272 (E_RNA) where: Base-Base interactions energy: -342.582 where: short stacking energy: -127.767 Base-Backbone interact. energy: -0.012 local terms energy: -128.996474 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -552.712951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.712951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.911121 (E_RNA) where: Base-Base interactions energy: -386.423 where: short stacking energy: -152.589 Base-Backbone interact. energy: -0.001 local terms energy: -166.486276 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -47.367 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: 383 Temperature: 0.950000 Total energy: -542.643160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.643160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.961525 (E_RNA) where: Base-Base interactions energy: -383.255 where: short stacking energy: -150.896 Base-Backbone interact. energy: -1.336 local terms energy: -158.370369 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -536.288644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.288644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.645255 (E_RNA) where: Base-Base interactions energy: -381.705 where: short stacking energy: -153.469 Base-Backbone interact. energy: -0.226 local terms energy: -155.611694 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -525.393353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.393353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.697295 (E_RNA) where: Base-Base interactions energy: -367.894 where: short stacking energy: -149.657 Base-Backbone interact. energy: -0.197 local terms energy: -157.606371 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -515.962794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.962794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.104619 (E_RNA) where: Base-Base interactions energy: -366.287 where: short stacking energy: -142.992 Base-Backbone interact. energy: -0.003 local terms energy: -150.420208 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -44.182 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -507.962114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.962114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.585926 (E_RNA) where: Base-Base interactions energy: -362.621 where: short stacking energy: -146.370 Base-Backbone interact. energy: -0.239 local terms energy: -145.994831 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -497.924416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.924416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.209615 (E_RNA) where: Base-Base interactions energy: -353.638 where: short stacking energy: -129.538 Base-Backbone interact. energy: -0.182 local terms energy: -144.388783 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -486.584541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.584541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.848800 (E_RNA) where: Base-Base interactions energy: -343.854 where: short stacking energy: -131.929 Base-Backbone interact. energy: -0.280 local terms energy: -143.715453 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -478.744121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.744121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.903256 (E_RNA) where: Base-Base interactions energy: -341.941 where: short stacking energy: -127.768 Base-Backbone interact. energy: -0.009 local terms energy: -138.842842 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.889 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -470.524263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.524263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.408260 (E_RNA) where: Base-Base interactions energy: -338.272 where: short stacking energy: -121.217 Base-Backbone interact. energy: -0.360 local terms energy: -134.130263 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -549.838519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.838519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.999154 (E_RNA) where: Base-Base interactions energy: -389.406 where: short stacking energy: -157.870 Base-Backbone interact. energy: -0.418 local terms energy: -160.175460 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -536.497947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.497947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.588204 (E_RNA) where: Base-Base interactions energy: -373.080 where: short stacking energy: -138.805 Base-Backbone interact. energy: -0.001 local terms energy: -163.510225 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -531.565730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.565730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.156126 (E_RNA) where: Base-Base interactions energy: -371.740 where: short stacking energy: -147.944 Base-Backbone interact. energy: -0.000 local terms energy: -160.415759 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -47.845 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: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -530.789881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.789881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.107938 (E_RNA) where: Base-Base interactions energy: -373.233 where: short stacking energy: -144.076 Base-Backbone interact. energy: -0.041 local terms energy: -158.109725 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -523.112794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.112794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.474075 (E_RNA) where: Base-Base interactions energy: -359.117 where: short stacking energy: -143.336 Base-Backbone interact. energy: -0.026 local terms energy: -165.355386 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -513.454907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.454907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.009425 (E_RNA) where: Base-Base interactions energy: -374.276 where: short stacking energy: -145.669 Base-Backbone interact. energy: -0.007 local terms energy: -139.726370 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -43.945 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: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -490.363564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.363564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.565507 (E_RNA) where: Base-Base interactions energy: -351.642 where: short stacking energy: -132.572 Base-Backbone interact. energy: -0.056 local terms energy: -138.867406 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -488.803141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.803141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.929116 (E_RNA) where: Base-Base interactions energy: -347.960 where: short stacking energy: -134.734 Base-Backbone interact. energy: -0.324 local terms energy: -141.645390 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -43.885 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: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -494.334987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.334987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.746129 (E_RNA) where: Base-Base interactions energy: -346.330 where: short stacking energy: -131.180 Base-Backbone interact. energy: -0.006 local terms energy: -148.409818 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -459.658068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.658068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.321654 (E_RNA) where: Base-Base interactions energy: -334.722 where: short stacking energy: -122.426 Base-Backbone interact. energy: -0.089 local terms energy: -125.510693 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -39.354 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: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -546.196729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.196729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.386352 (E_RNA) where: Base-Base interactions energy: -390.781 where: short stacking energy: -154.274 Base-Backbone interact. energy: -0.512 local terms energy: -155.093426 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -540.520551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.520551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.795454 (E_RNA) where: Base-Base interactions energy: -384.765 where: short stacking energy: -153.295 Base-Backbone interact. energy: -0.001 local terms energy: -156.436583 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -531.718971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.718971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.846634 (E_RNA) where: Base-Base interactions energy: -377.905 where: short stacking energy: -145.682 Base-Backbone interact. energy: -0.412 local terms energy: -153.529303 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -531.452364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.452364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.797951 (E_RNA) where: Base-Base interactions energy: -379.901 where: short stacking energy: -151.312 Base-Backbone interact. energy: -0.003 local terms energy: -151.894454 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -48.635 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: 385 Temperature: 1.100000 Total energy: -514.188196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.188196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.338886 (E_RNA) where: Base-Base interactions energy: -368.664 where: short stacking energy: -139.318 Base-Backbone interact. energy: -0.019 local terms energy: -145.655919 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -491.928984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.928984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.844898 (E_RNA) where: Base-Base interactions energy: -349.748 where: short stacking energy: -128.156 Base-Backbone interact. energy: -0.001 local terms energy: -143.096308 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -499.905124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.905124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.977266 (E_RNA) where: Base-Base interactions energy: -354.524 where: short stacking energy: -137.216 Base-Backbone interact. energy: -0.001 local terms energy: -146.452568 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -45.773 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: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -489.437003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.437003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.854331 (E_RNA) where: Base-Base interactions energy: -347.337 where: short stacking energy: -129.218 Base-Backbone interact. energy: -0.011 local terms energy: -142.506619 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -477.409900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.409900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.907698 (E_RNA) where: Base-Base interactions energy: -335.836 where: short stacking energy: -131.145 Base-Backbone interact. energy: -0.627 local terms energy: -141.444697 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -479.873044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.873044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.403766 (E_RNA) where: Base-Base interactions energy: -346.223 where: short stacking energy: -136.763 Base-Backbone interact. energy: -0.012 local terms energy: -134.529958 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -547.696115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.696115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.914074 (E_RNA) where: Base-Base interactions energy: -382.406 where: short stacking energy: -153.261 Base-Backbone interact. energy: -0.239 local terms energy: -165.339560 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -546.470198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.470198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.041835 (E_RNA) where: Base-Base interactions energy: -392.014 where: short stacking energy: -156.048 Base-Backbone interact. energy: -0.001 local terms energy: -155.025934 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -540.518805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.518805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.971748 (E_RNA) where: Base-Base interactions energy: -382.139 where: short stacking energy: -153.601 Base-Backbone interact. energy: -0.006 local terms energy: -159.803624 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -525.263219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.263219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.490907 (E_RNA) where: Base-Base interactions energy: -380.230 where: short stacking energy: -145.789 Base-Backbone interact. energy: -0.007 local terms energy: -145.253912 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -45.373 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -504.540841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.540841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.863974 (E_RNA) where: Base-Base interactions energy: -363.748 where: short stacking energy: -139.595 Base-Backbone interact. energy: -0.168 local terms energy: -140.947369 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -511.219566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.219566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.977618 (E_RNA) where: Base-Base interactions energy: -362.220 where: short stacking energy: -140.513 Base-Backbone interact. energy: -0.001 local terms energy: -150.219308 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -497.868634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.868634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.486909 (E_RNA) where: Base-Base interactions energy: -364.318 where: short stacking energy: -144.052 Base-Backbone interact. energy: -0.001 local terms energy: -134.167534 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -487.126706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.126706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.462044 (E_RNA) where: Base-Base interactions energy: -346.188 where: short stacking energy: -133.728 Base-Backbone interact. energy: -0.008 local terms energy: -141.266049 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -44.454 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: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -480.848804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.848804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.892679 (E_RNA) where: Base-Base interactions energy: -343.903 where: short stacking energy: -132.811 Base-Backbone interact. energy: -0.029 local terms energy: -141.962091 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -482.917300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.917300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.311543 (E_RNA) where: Base-Base interactions energy: -344.539 where: short stacking energy: -127.758 Base-Backbone interact. energy: -0.005 local terms energy: -138.767252 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -547.346697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.346697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.474058 (E_RNA) where: Base-Base interactions energy: -386.559 where: short stacking energy: -153.671 Base-Backbone interact. energy: -0.002 local terms energy: -160.913144 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -544.286609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.286609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.897643 (E_RNA) where: Base-Base interactions energy: -380.952 where: short stacking energy: -157.587 Base-Backbone interact. energy: -0.241 local terms energy: -163.705175 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -37.355 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -536.100426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.100426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.365925 (E_RNA) where: Base-Base interactions energy: -378.777 where: short stacking energy: -149.414 Base-Backbone interact. energy: -0.021 local terms energy: -157.568712 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -51.346 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: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -530.341738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.341738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.694868 (E_RNA) where: Base-Base interactions energy: -376.610 where: short stacking energy: -146.066 Base-Backbone interact. energy: -0.078 local terms energy: -154.007120 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -47.099 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: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -506.694532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.694532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.172376 (E_RNA) where: Base-Base interactions energy: -361.207 where: short stacking energy: -143.642 Base-Backbone interact. energy: -0.054 local terms energy: -145.911783 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -507.699695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.699695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.375986 (E_RNA) where: Base-Base interactions energy: -369.842 where: short stacking energy: -145.037 Base-Backbone interact. energy: -0.009 local terms energy: -138.525426 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -47.287 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: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -504.523546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.523546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.151170 (E_RNA) where: Base-Base interactions energy: -350.131 where: short stacking energy: -138.141 Base-Backbone interact. energy: -0.005 local terms energy: -155.015776 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -489.831917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.831917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.497099 (E_RNA) where: Base-Base interactions energy: -355.020 where: short stacking energy: -136.626 Base-Backbone interact. energy: -0.250 local terms energy: -135.258674 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -481.515755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.515755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.809673 (E_RNA) where: Base-Base interactions energy: -352.168 where: short stacking energy: -137.015 Base-Backbone interact. energy: -0.105 local terms energy: -131.100885 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -480.471539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.471539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.835544 (E_RNA) where: Base-Base interactions energy: -343.786 where: short stacking energy: -129.052 Base-Backbone interact. energy: -0.420 local terms energy: -136.630421 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -550.570902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.570902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.614083 (E_RNA) where: Base-Base interactions energy: -385.439 where: short stacking energy: -153.974 Base-Backbone interact. energy: -0.003 local terms energy: -165.172058 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -550.775942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.775942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.035181 (E_RNA) where: Base-Base interactions energy: -387.684 where: short stacking energy: -153.025 Base-Backbone interact. energy: -0.867 local terms energy: -162.484873 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -531.995480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.995480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.097528 (E_RNA) where: Base-Base interactions energy: -369.347 where: short stacking energy: -142.702 Base-Backbone interact. energy: -0.179 local terms energy: -162.572296 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -46.870 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: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -532.227066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.227066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.631934 (E_RNA) where: Base-Base interactions energy: -376.997 where: short stacking energy: -147.173 Base-Backbone interact. energy: -0.001 local terms energy: -155.634280 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -519.065039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.065039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.209704 (E_RNA) where: Base-Base interactions energy: -369.617 where: short stacking energy: -141.916 Base-Backbone interact. energy: -0.451 local terms energy: -149.230086 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -502.387895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.387895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.558529 (E_RNA) where: Base-Base interactions energy: -364.252 where: short stacking energy: -139.732 Base-Backbone interact. energy: -0.003 local terms energy: -138.303466 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -44.313 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: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -504.349412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.349412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.734635 (E_RNA) where: Base-Base interactions energy: -355.158 where: short stacking energy: -138.302 Base-Backbone interact. energy: -0.009 local terms energy: -149.567001 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -481.080379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.080379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.271574 (E_RNA) where: Base-Base interactions energy: -352.039 where: short stacking energy: -130.564 Base-Backbone interact. energy: -0.137 local terms energy: -131.351363 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -41.758 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.255 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -480.505708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.505708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.413556 (E_RNA) where: Base-Base interactions energy: -341.268 where: short stacking energy: -128.871 Base-Backbone interact. energy: -0.173 local terms energy: -139.979335 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -474.146099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.146099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.547652 (E_RNA) where: Base-Base interactions energy: -337.125 where: short stacking energy: -132.686 Base-Backbone interact. energy: 0.079 local terms energy: -137.569572 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -43.716 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -544.840141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.840141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.396580 (E_RNA) where: Base-Base interactions energy: -381.363 where: short stacking energy: -149.922 Base-Backbone interact. energy: -0.023 local terms energy: -164.009988 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -47.620 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: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -534.638082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.638082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.645289 (E_RNA) where: Base-Base interactions energy: -380.676 where: short stacking energy: -151.624 Base-Backbone interact. energy: -0.213 local terms energy: -154.756122 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -48.323 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: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -532.122926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.122926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.776450 (E_RNA) where: Base-Base interactions energy: -374.563 where: short stacking energy: -147.497 Base-Backbone interact. energy: -0.070 local terms energy: -158.142635 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -47.190 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: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -529.688703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.688703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.008568 (E_RNA) where: Base-Base interactions energy: -370.458 where: short stacking energy: -151.705 Base-Backbone interact. energy: -0.024 local terms energy: -161.273250 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.747 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -528.878993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.878993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.165771 (E_RNA) where: Base-Base interactions energy: -370.587 where: short stacking energy: -146.609 Base-Backbone interact. energy: -0.577 local terms energy: -158.001533 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -510.633294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.633294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.904373 (E_RNA) where: Base-Base interactions energy: -361.057 where: short stacking energy: -133.310 Base-Backbone interact. energy: -0.006 local terms energy: -149.842032 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -45.876 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: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -502.649397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.649397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.277308 (E_RNA) where: Base-Base interactions energy: -357.895 where: short stacking energy: -131.675 Base-Backbone interact. energy: -0.204 local terms energy: -145.177694 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -478.714750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.714750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.353517 (E_RNA) where: Base-Base interactions energy: -355.302 where: short stacking energy: -136.190 Base-Backbone interact. energy: 0.644 local terms energy: -125.252774 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -482.428369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.428369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.760389 (E_RNA) where: Base-Base interactions energy: -344.308 where: short stacking energy: -129.672 Base-Backbone interact. energy: -0.641 local terms energy: -137.914838 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -43.404 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -479.425772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.425772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.798574 (E_RNA) where: Base-Base interactions energy: -345.341 where: short stacking energy: -122.808 Base-Backbone interact. energy: 0.133 local terms energy: -137.380179 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.789 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -558.558309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.558309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.916329 (E_RNA) where: Base-Base interactions energy: -389.460 where: short stacking energy: -157.201 Base-Backbone interact. energy: -0.027 local terms energy: -169.799943 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -533.710784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.710784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.367423 (E_RNA) where: Base-Base interactions energy: -379.975 where: short stacking energy: -149.834 Base-Backbone interact. energy: -0.009 local terms energy: -154.383892 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -48.122 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: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -540.851917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.851917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.954549 (E_RNA) where: Base-Base interactions energy: -384.178 where: short stacking energy: -148.192 Base-Backbone interact. energy: -0.087 local terms energy: -157.027854 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -532.681978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.681978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.810015 (E_RNA) where: Base-Base interactions energy: -375.153 where: short stacking energy: -142.880 Base-Backbone interact. energy: -0.001 local terms energy: -157.656758 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -516.707715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.707715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.332197 (E_RNA) where: Base-Base interactions energy: -365.260 where: short stacking energy: -144.000 Base-Backbone interact. energy: -0.000 local terms energy: -152.072337 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -503.229039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.229039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.877535 (E_RNA) where: Base-Base interactions energy: -366.519 where: short stacking energy: -142.626 Base-Backbone interact. energy: -0.038 local terms energy: -137.320890 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -46.592 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: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -501.149423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.149423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.425280 (E_RNA) where: Base-Base interactions energy: -355.829 where: short stacking energy: -138.501 Base-Backbone interact. energy: -0.104 local terms energy: -145.492009 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -487.525051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.525051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.990558 (E_RNA) where: Base-Base interactions energy: -349.271 where: short stacking energy: -134.969 Base-Backbone interact. energy: -0.052 local terms energy: -138.667144 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -44.627 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: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -489.206779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.206779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.739937 (E_RNA) where: Base-Base interactions energy: -365.185 where: short stacking energy: -145.669 Base-Backbone interact. energy: -0.001 local terms energy: -124.553615 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -474.516531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.516531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.555954 (E_RNA) where: Base-Base interactions energy: -330.386 where: short stacking energy: -127.702 Base-Backbone interact. energy: 0.088 local terms energy: -145.257666 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -555.161962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.161962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.543266 (E_RNA) where: Base-Base interactions energy: -387.854 where: short stacking energy: -157.946 Base-Backbone interact. energy: -0.005 local terms energy: -167.684355 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -538.221925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.221925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.379845 (E_RNA) where: Base-Base interactions energy: -376.217 where: short stacking energy: -151.995 Base-Backbone interact. energy: -0.002 local terms energy: -162.161034 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -536.232819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.232819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.382025 (E_RNA) where: Base-Base interactions energy: -387.823 where: short stacking energy: -148.207 Base-Backbone interact. energy: -0.000 local terms energy: -148.558635 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -47.657 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: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -532.389986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.389986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.472819 (E_RNA) where: Base-Base interactions energy: -373.969 where: short stacking energy: -152.135 Base-Backbone interact. energy: -0.003 local terms energy: -158.500482 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -34.794 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -518.940823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.940823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.457896 (E_RNA) where: Base-Base interactions energy: -367.756 where: short stacking energy: -144.145 Base-Backbone interact. energy: -0.128 local terms energy: -151.869819 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -503.088576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.088576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.220093 (E_RNA) where: Base-Base interactions energy: -362.937 where: short stacking energy: -137.264 Base-Backbone interact. energy: -0.001 local terms energy: -140.281679 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -45.384 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: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -504.317552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.317552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.788867 (E_RNA) where: Base-Base interactions energy: -355.025 where: short stacking energy: -138.288 Base-Backbone interact. energy: -0.003 local terms energy: -149.760810 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -43.721 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: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -504.027564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.027564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.782937 (E_RNA) where: Base-Base interactions energy: -355.290 where: short stacking energy: -137.640 Base-Backbone interact. energy: -0.018 local terms energy: -149.475536 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -473.403452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.403452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.811425 (E_RNA) where: Base-Base interactions energy: -339.567 where: short stacking energy: -140.359 Base-Backbone interact. energy: -0.631 local terms energy: -134.420156 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -475.133679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.133679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.404694 (E_RNA) where: Base-Base interactions energy: -339.585 where: short stacking energy: -134.894 Base-Backbone interact. energy: -0.101 local terms energy: -136.139034 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -550.503074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.503074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.199455 (E_RNA) where: Base-Base interactions energy: -389.861 where: short stacking energy: -149.141 Base-Backbone interact. energy: 0.320 local terms energy: -161.715898 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -543.237038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.237038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.546948 (E_RNA) where: Base-Base interactions energy: -381.500 where: short stacking energy: -144.968 Base-Backbone interact. energy: -0.001 local terms energy: -162.045467 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -528.451650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.451650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.725207 (E_RNA) where: Base-Base interactions energy: -378.169 where: short stacking energy: -149.344 Base-Backbone interact. energy: -0.032 local terms energy: -150.524213 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -525.980361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.980361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.102547 (E_RNA) where: Base-Base interactions energy: -366.665 where: short stacking energy: -147.442 Base-Backbone interact. energy: -0.010 local terms energy: -160.427116 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -536.496604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.496604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.813616 (E_RNA) where: Base-Base interactions energy: -376.906 where: short stacking energy: -155.145 Base-Backbone interact. energy: -0.001 local terms energy: -159.906114 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -48.717 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: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -502.696604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.696604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.029649 (E_RNA) where: Base-Base interactions energy: -357.707 where: short stacking energy: -135.472 Base-Backbone interact. energy: 1.285 local terms energy: -146.607722 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -43.631 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -503.367100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.367100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.738546 (E_RNA) where: Base-Base interactions energy: -355.949 where: short stacking energy: -142.992 Base-Backbone interact. energy: -0.088 local terms energy: -147.701810 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -492.837635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.837635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.084818 (E_RNA) where: Base-Base interactions energy: -353.568 where: short stacking energy: -135.680 Base-Backbone interact. energy: 0.237 local terms energy: -139.754570 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -484.758385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.758385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.997157 (E_RNA) where: Base-Base interactions energy: -339.506 where: short stacking energy: -132.327 Base-Backbone interact. energy: -0.011 local terms energy: -145.522801 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -464.845984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.845984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.923515 (E_RNA) where: Base-Base interactions energy: -338.993 where: short stacking energy: -125.515 Base-Backbone interact. energy: -0.358 local terms energy: -126.617094 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -550.903519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.903519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.056775 (E_RNA) where: Base-Base interactions energy: -383.878 where: short stacking energy: -151.537 Base-Backbone interact. energy: -0.001 local terms energy: -167.674813 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -537.629850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.629850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.901756 (E_RNA) where: Base-Base interactions energy: -380.106 where: short stacking energy: -147.341 Base-Backbone interact. energy: -0.044 local terms energy: -157.752347 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -532.258410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.258410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.663539 (E_RNA) where: Base-Base interactions energy: -379.462 where: short stacking energy: -154.181 Base-Backbone interact. energy: -0.048 local terms energy: -153.153721 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -528.505456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.505456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.724842 (E_RNA) where: Base-Base interactions energy: -369.489 where: short stacking energy: -138.206 Base-Backbone interact. energy: -0.372 local terms energy: -158.864712 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -522.051249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.051249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.278035 (E_RNA) where: Base-Base interactions energy: -370.271 where: short stacking energy: -144.953 Base-Backbone interact. energy: -0.643 local terms energy: -151.363282 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -505.390996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.390996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.874941 (E_RNA) where: Base-Base interactions energy: -356.177 where: short stacking energy: -132.218 Base-Backbone interact. energy: -0.002 local terms energy: -149.695501 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -42.829 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: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -506.389401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.389401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.788710 (E_RNA) where: Base-Base interactions energy: -355.878 where: short stacking energy: -138.376 Base-Backbone interact. energy: -0.239 local terms energy: -151.105357 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -477.565094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.565094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.357353 (E_RNA) where: Base-Base interactions energy: -332.461 where: short stacking energy: -123.013 Base-Backbone interact. energy: -0.597 local terms energy: -145.298781 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -42.731 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: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -475.669482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.669482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.504334 (E_RNA) where: Base-Base interactions energy: -344.516 where: short stacking energy: -131.978 Base-Backbone interact. energy: -0.739 local terms energy: -131.250244 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -44.176 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: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -458.336423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.336423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.803534 (E_RNA) where: Base-Base interactions energy: -329.004 where: short stacking energy: -113.053 Base-Backbone interact. energy: -0.267 local terms energy: -129.533018 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -43.682 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: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -549.024393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.024393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.124530 (E_RNA) where: Base-Base interactions energy: -389.418 where: short stacking energy: -157.273 Base-Backbone interact. energy: -0.005 local terms energy: -159.701562 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -50.663 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: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -548.162401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.162401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.304002 (E_RNA) where: Base-Base interactions energy: -388.810 where: short stacking energy: -155.399 Base-Backbone interact. energy: -0.243 local terms energy: -159.251212 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -49.182 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: 394 Temperature: 1.000000 Total energy: -535.796227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.796227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.270399 (E_RNA) where: Base-Base interactions energy: -373.598 where: short stacking energy: -146.574 Base-Backbone interact. energy: -0.771 local terms energy: -162.408047 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -514.500760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.500760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.673294 (E_RNA) where: Base-Base interactions energy: -363.297 where: short stacking energy: -131.607 Base-Backbone interact. energy: -0.941 local terms energy: -153.153374 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.717 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -518.051157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.051157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.712366 (E_RNA) where: Base-Base interactions energy: -368.872 where: short stacking energy: -139.596 Base-Backbone interact. energy: -0.016 local terms energy: -149.824632 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -45.961 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: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -509.481519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.481519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.040824 (E_RNA) where: Base-Base interactions energy: -359.328 where: short stacking energy: -141.757 Base-Backbone interact. energy: -0.589 local terms energy: -150.123565 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -45.886 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: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -488.484932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.484932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.603812 (E_RNA) where: Base-Base interactions energy: -355.575 where: short stacking energy: -135.463 Base-Backbone interact. energy: -0.050 local terms energy: -132.978852 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -45.314 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: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -494.150873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.150873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.070806 (E_RNA) where: Base-Base interactions energy: -348.109 where: short stacking energy: -136.411 Base-Backbone interact. energy: -0.042 local terms energy: -147.161251 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -478.774851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.774851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.445623 (E_RNA) where: Base-Base interactions energy: -344.304 where: short stacking energy: -132.718 Base-Backbone interact. energy: -0.005 local terms energy: -136.387757 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -461.300787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.300787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.536721 (E_RNA) where: Base-Base interactions energy: -336.842 where: short stacking energy: -120.677 Base-Backbone interact. energy: -0.403 local terms energy: -124.292102 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -41.904 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: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -560.402441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.402441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.583663 (E_RNA) where: Base-Base interactions energy: -391.947 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.021 local terms energy: -168.615031 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -542.854649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.854649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.158303 (E_RNA) where: Base-Base interactions energy: -383.419 where: short stacking energy: -152.126 Base-Backbone interact. energy: -0.432 local terms energy: -159.556965 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -521.259559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.259559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.546238 (E_RNA) where: Base-Base interactions energy: -369.404 where: short stacking energy: -142.761 Base-Backbone interact. energy: -0.009 local terms energy: -152.133347 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -45.620 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -523.843115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.843115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.369525 (E_RNA) where: Base-Base interactions energy: -373.225 where: short stacking energy: -136.766 Base-Backbone interact. energy: -0.008 local terms energy: -151.136434 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -523.206204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.206204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.569962 (E_RNA) where: Base-Base interactions energy: -371.221 where: short stacking energy: -147.044 Base-Backbone interact. energy: -0.009 local terms energy: -156.700771 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.360 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -494.994697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.994697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.221236 (E_RNA) where: Base-Base interactions energy: -364.255 where: short stacking energy: -142.056 Base-Backbone interact. energy: -0.077 local terms energy: -130.889397 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -42.670 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: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -483.024985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.024985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.647816 (E_RNA) where: Base-Base interactions energy: -338.114 where: short stacking energy: -132.103 Base-Backbone interact. energy: -0.114 local terms energy: -146.632193 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -498.981778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.981778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.356981 (E_RNA) where: Base-Base interactions energy: -361.593 where: short stacking energy: -135.311 Base-Backbone interact. energy: -0.252 local terms energy: -140.491893 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.979 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -475.108040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.108040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.610538 (E_RNA) where: Base-Base interactions energy: -350.723 where: short stacking energy: -134.495 Base-Backbone interact. energy: -0.002 local terms energy: -125.478520 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -42.253 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -480.447424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.447424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.063735 (E_RNA) where: Base-Base interactions energy: -347.629 where: short stacking energy: -124.392 Base-Backbone interact. energy: -0.126 local terms energy: -133.309283 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -548.135119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.135119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.493940 (E_RNA) where: Base-Base interactions energy: -382.213 where: short stacking energy: -155.749 Base-Backbone interact. energy: -0.124 local terms energy: -166.156898 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -550.020978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.020978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.288161 (E_RNA) where: Base-Base interactions energy: -381.712 where: short stacking energy: -148.902 Base-Backbone interact. energy: -0.002 local terms energy: -168.574215 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -533.600559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.600559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.107577 (E_RNA) where: Base-Base interactions energy: -384.051 where: short stacking energy: -154.270 Base-Backbone interact. energy: -0.123 local terms energy: -149.934197 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -46.982 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: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -528.350866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.350866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.759210 (E_RNA) where: Base-Base interactions energy: -377.854 where: short stacking energy: -147.806 Base-Backbone interact. energy: -0.002 local terms energy: -150.902827 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -50.615 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: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -520.642124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.642124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.836157 (E_RNA) where: Base-Base interactions energy: -374.812 where: short stacking energy: -147.962 Base-Backbone interact. energy: -0.318 local terms energy: -145.706370 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -47.559 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: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -521.591750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.591750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.761566 (E_RNA) where: Base-Base interactions energy: -371.227 where: short stacking energy: -139.296 Base-Backbone interact. energy: -0.005 local terms energy: -150.529537 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -499.000872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.000872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.475949 (E_RNA) where: Base-Base interactions energy: -352.395 where: short stacking energy: -136.475 Base-Backbone interact. energy: -0.356 local terms energy: -146.725444 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -42.450 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -498.978282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.978282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.190771 (E_RNA) where: Base-Base interactions energy: -361.553 where: short stacking energy: -135.674 Base-Backbone interact. energy: -0.408 local terms energy: -137.230020 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -45.353 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: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -478.772189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.772189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.085692 (E_RNA) where: Base-Base interactions energy: -355.126 where: short stacking energy: -132.533 Base-Backbone interact. energy: -0.001 local terms energy: -123.958712 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -422.050478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.050478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.232882 (E_RNA) where: Base-Base interactions energy: -302.196 where: short stacking energy: -109.610 Base-Backbone interact. energy: -0.401 local terms energy: -124.635539 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 5.182 (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: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -549.065301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.065301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.299267 (E_RNA) where: Base-Base interactions energy: -382.485 where: short stacking energy: -153.030 Base-Backbone interact. energy: -0.081 local terms energy: -166.732350 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -553.020183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.020183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.648690 (E_RNA) where: Base-Base interactions energy: -385.829 where: short stacking energy: -151.401 Base-Backbone interact. energy: -0.002 local terms energy: -168.287844 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -532.705242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.705242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.255162 (E_RNA) where: Base-Base interactions energy: -372.177 where: short stacking energy: -148.443 Base-Backbone interact. energy: -0.001 local terms energy: -161.076869 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -524.807153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.807153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.932580 (E_RNA) where: Base-Base interactions energy: -378.544 where: short stacking energy: -146.254 Base-Backbone interact. energy: -0.003 local terms energy: -146.385814 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -47.439 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: 397 Temperature: 1.100000 Total energy: -518.365252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.365252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.493520 (E_RNA) where: Base-Base interactions energy: -366.385 where: short stacking energy: -146.642 Base-Backbone interact. energy: -0.040 local terms energy: -152.067622 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -511.572701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.572701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.115130 (E_RNA) where: Base-Base interactions energy: -361.269 where: short stacking energy: -139.482 Base-Backbone interact. energy: -0.052 local terms energy: -154.258591 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.464 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -504.910827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.910827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.768891 (E_RNA) where: Base-Base interactions energy: -356.477 where: short stacking energy: -134.057 Base-Backbone interact. energy: -0.004 local terms energy: -149.456988 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -492.573362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.573362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.990604 (E_RNA) where: Base-Base interactions energy: -353.140 where: short stacking energy: -146.267 Base-Backbone interact. energy: -0.037 local terms energy: -140.813996 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -480.186901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.186901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.524789 (E_RNA) where: Base-Base interactions energy: -349.534 where: short stacking energy: -134.659 Base-Backbone interact. energy: -0.040 local terms energy: -130.951599 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -45.387 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: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -460.308319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.308319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.849448 (E_RNA) where: Base-Base interactions energy: -322.248 where: short stacking energy: -124.327 Base-Backbone interact. energy: -0.121 local terms energy: -139.604358 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -550.327931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.327931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.501654 (E_RNA) where: Base-Base interactions energy: -383.830 where: short stacking energy: -153.020 Base-Backbone interact. energy: -0.000 local terms energy: -169.698935 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.028 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -549.717991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.717991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.862940 (E_RNA) where: Base-Base interactions energy: -385.713 where: short stacking energy: -148.993 Base-Backbone interact. energy: -0.004 local terms energy: -164.146094 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -48.260 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: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -526.005140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.005140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.298413 (E_RNA) where: Base-Base interactions energy: -374.019 where: short stacking energy: -149.982 Base-Backbone interact. energy: -0.006 local terms energy: -152.272776 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -48.132 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: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -521.400911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.400911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.613502 (E_RNA) where: Base-Base interactions energy: -380.766 where: short stacking energy: -151.117 Base-Backbone interact. energy: -0.212 local terms energy: -143.755313 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -44.852 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.120 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -533.480935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.480935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.005282 (E_RNA) where: Base-Base interactions energy: -375.273 where: short stacking energy: -149.258 Base-Backbone interact. energy: -0.002 local terms energy: -158.729466 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -503.103090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.103090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.868234 (E_RNA) where: Base-Base interactions energy: -353.351 where: short stacking energy: -134.552 Base-Backbone interact. energy: -0.000 local terms energy: -150.693330 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -506.338819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.338819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.745570 (E_RNA) where: Base-Base interactions energy: -355.831 where: short stacking energy: -138.928 Base-Backbone interact. energy: -0.075 local terms energy: -150.839771 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -45.571 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: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -479.717165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.717165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.356048 (E_RNA) where: Base-Base interactions energy: -344.373 where: short stacking energy: -130.426 Base-Backbone interact. energy: -0.004 local terms energy: -137.134717 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -43.526 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -473.618147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.618147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.337546 (E_RNA) where: Base-Base interactions energy: -339.039 where: short stacking energy: -125.566 Base-Backbone interact. energy: -0.047 local terms energy: -135.251469 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -40.962 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -483.560046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.560046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.836328 (E_RNA) where: Base-Base interactions energy: -355.962 where: short stacking energy: -133.350 Base-Backbone interact. energy: -0.004 local terms energy: -127.869606 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -49.498 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) out arg RESULTS//1/IGF2R_2-624bae02_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -548.378904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.378904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.656094 (E_RNA) where: Base-Base interactions energy: -387.772 where: short stacking energy: -152.041 Base-Backbone interact. energy: -0.023 local terms energy: -160.967016 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -539.417565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.417565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.558953 (E_RNA) where: Base-Base interactions energy: -374.909 where: short stacking energy: -142.367 Base-Backbone interact. energy: -0.982 local terms energy: -163.668133 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -525.169477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.169477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.560126 (E_RNA) where: Base-Base interactions energy: -380.850 where: short stacking energy: -144.571 Base-Backbone interact. energy: -0.046 local terms energy: -144.664101 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -532.136198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.136198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.204768 (E_RNA) where: Base-Base interactions energy: -380.193 where: short stacking energy: -149.581 Base-Backbone interact. energy: -0.012 local terms energy: -151.999707 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -519.828464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.828464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.806241 (E_RNA) where: Base-Base interactions energy: -377.297 where: short stacking energy: -150.578 Base-Backbone interact. energy: 0.289 local terms energy: -144.852868 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -496.684252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.684252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.175832 (E_RNA) where: Base-Base interactions energy: -347.822 where: short stacking energy: -131.945 Base-Backbone interact. energy: -0.085 local terms energy: -149.269059 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -488.782023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.782023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.306074 (E_RNA) where: Base-Base interactions energy: -351.257 where: short stacking energy: -137.504 Base-Backbone interact. energy: -0.020 local terms energy: -138.028716 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -46.252 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: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -487.066811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.066811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.809014 (E_RNA) where: Base-Base interactions energy: -347.842 where: short stacking energy: -130.989 Base-Backbone interact. energy: -0.198 local terms energy: -139.768967 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -492.529536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.529536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.796823 (E_RNA) where: Base-Base interactions energy: -356.145 where: short stacking energy: -139.831 Base-Backbone interact. energy: -0.005 local terms energy: -136.723932 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -467.639714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.639714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.113854 (E_RNA) where: Base-Base interactions energy: -344.946 where: short stacking energy: -129.107 Base-Backbone interact. energy: -0.159 local terms energy: -124.306707 where: bonds (distance) C4'-P energy: -11.802 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE